- 0.02
+ 0.0
-2.09251
-1.67129
-2.43220
0.1417 4.8884 -0.2926 0.4970 -0.9400 0.8171 0.0000 0.0000 0.0000 0.0000 3.1872 5.7460 -0.5543 0.2264 1 0.0000 0.0000 0.0000 0.0000 2.3365 0.0000 0.0000 0.0000 1.4606 0.4057 0.0000 5.0000 0.5642 1.6707 0.0000 0.0000 0.0000 1.4013 0.0000 7.5552 0.0347 1.2370 13.6970 0.0000 1.0000 1.0000
0.0940 4.5688 -0.2020 0.4840 -0.9134 0.9551 0.0000 0.0000 0.0000 0.0000 3.4958 6.3024 -0.8345 0.1499 1 0.0000 0.0000 0.0000 0.0000 2.0309 0.0000 0.0000 0.0000 1.5365 0.4282 0.0000 5.0000 0.5823 1.6751 0.0000 0.0000 0.0000 1.3502 0.0000 7.4961 0.0347 1.1008 13.6710 0.0000 1.0000 1.0000
2.3189 5.8392 0.4300 -0.9999 -0.2172 0.9664 15.8700 12.6080 -0.6907 8.2270 3.9121 7.5361 0.3601 -1.0000 1 0.0000 0.0000 0.0000 0.0000 2.1544 0.0000 2.6660 0.0000 0.0058 0.8814 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.0775 0.0000 0.5697 14.2080 3.8969 11.2460 3.2164 1.0000 1.0000
- 0.0347 4.6020 0.5833 1.0000 0.3677 0.9991 5.8569 21.0430 16.0120 8.1515 3.2521 6.1059 -0.1580 0.4130 1 0.0000 0.0000 0.0000 0.0000 0.9253 0.0000 -0.0017 0.0000 1.1051 0.6858 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.3454 0.0000 0.2876 9.1192 13.9850 11.7170 6.2102 1.0000 1.0000 ! THIS LINE MODIFIED
- 4.1279 4.8014 0.6467 -1.0000 0.3064 0.9796 7.9620 12.5980 -0.6847 8.2577 3.5941 6.1286 0.5130 -0.6287 1 0.0000 0.0000 0.0000 0.0000 1.8843 0.0000 3.0353 0.0000 0.0045 -1.0018 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.1035 0.0000 0.5770 19.6020 6.8981 18.2520 0.8539 1.0000 1.0000 !THIS LINE MODIFIED
- 4.4737 5.4774 0.0181 -0.9999 0.0493 0.9407 17.8620 12.5980 -0.6845 8.2581 4.7768 8.9679 -0.0259 -0.9108 1 0.0000 0.0000 0.0000 0.0000 1.6692 0.0000 0.6391 0.0000 0.0137 -3.1452 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.0203 0.0000 0.1738 27.9170 0.5064 17.6720 1.9348 1.0000 1.0000
- 3.2875 4.5882 0.7067 -1.0000 0.5922 0.9812 15.8620 12.5980 -0.6847 8.2577 3.7986 6.4772 0.3813 -0.1511 1 0.0000 0.0000 0.0000 0.0000 2.4581 0.0000 2.6420 0.0000 -0.0305 -1.8705 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.1948 0.0000 0.3185 19.6100 6.8603 18.2340 0.8539 1.0000 1.0000
- 1.4866 3.9380 0.0846 0.4369 0.8657 0.0849 0.0000 0.0000 0.0000 0.0000 4.1170 6.2087 0.3330 0.0081 1 0.0000 0.0000 0.0000 0.0000 2.3702 0.0000 0.0000 0.0000 1.2309 0.1579 0.0000 5.0000 0.6976 1.4252 0.0000 0.0000 0.0000 1.5132 0.0000 7.4036 0.0363 0.8952 13.6840 0.0000 1.0000 1.0000
- 0.1567 4.6094 0.4496 0.1023 -0.9998 -0.1723 0.0000 0.0000 0.0000 0.0000 2.4369 3.9490 -0.8774 0.3148 1 0.0000 0.0000 0.0000 0.0000 2.8745 0.0000 0.0000 0.0000 3.0813 0.2333 0.0000 5.0000 1.8847 2.0403 0.0000 0.0000 0.0000 1.7847 0.0000 12.0140 7.4670 6.1026 13.6260 0.0000 1.0000 1.0000
- 0.6738 4.5858 -0.0217 0.3581 -0.9436 0.8502 0.0000 0.0000 0.0000 0.0000 3.1814 5.1114 -0.9830 -0.9396 1 0.0000 0.0000 0.0000 0.0000 3.0907 0.0000 0.0000 0.0000 1.2890 0.1120 0.0000 5.0000 0.4529 1.6272 0.0000 0.0000 0.0000 1.6273 0.0000 7.4321 0.0349 1.5069 13.7270 0.0000 1.0000 1.0000
- 0.0348 4.5057 -0.0451 0.4687 -0.8778 0.8696 0.0000 0.0000 0.0000 0.0000 3.4849 6.2828 -0.6420 0.0521 1 0.0000 0.0000 0.0000 0.0000 1.9028 0.0000 0.0000 0.0000 1.0944 -0.0122 0.0000 5.0000 0.4864 1.6491 0.0000 0.0000 0.0000 1.4593 0.0000 7.6639 0.2351 1.2506 13.6680 0.0000 1.0000 1.0000
- 0.0348 4.5057 -0.0451 0.4687 -0.8778 0.8696 0.0000 0.0000 0.0000 0.0000 3.4849 6.2828 -0.6420 0.0521 1 0.0000 0.0000 0.0000 0.0000 1.9028 0.0000 0.0000 0.0000 1.0944 -0.0122 0.0000 5.0000 0.4864 1.6491 0.0000 0.0000 0.0000 1.4593 0.0000 7.6639 0.2351 1.2506 13.6680 0.0000 1.0000 1.0000
- 4.9515 4.7443 -0.0940 0.2015 0.0937 0.9851 0.0000 0.0000 0.0000 0.0000 4.0676 6.5907 -0.9954 0.5256 1 0.0000 0.0000 0.0000 0.0000 0.6615 0.0000 0.0000 0.0000 0.4109 -0.0124 0.0000 5.0000 0.7624 1.7559 0.0000 0.0000 0.0000 2.1980 0.0000 7.7462 0.0464 1.2286 13.6510 0.0000 1.0000 1.0000
- 1.3756 5.7507 -0.3328 0.2807 0.1076 0.9840 0.0000 0.0000 0.0000 0.0000 3.8237 5.4904 -0.9852 0.3500 1 0.0000 0.0000 0.0000 0.0000 0.5274 0.0000 0.0000 0.0000 -0.6671 -0.1529 0.0000 5.0000 0.8136 1.7791 0.0000 0.0000 0.0000 1.6484 0.0000 7.5686 0.0357 1.6118 13.7170 0.0000 1.0000 1.0000
+ 0.0347 4.6020 0.5833 1.0000 0.3677 0.9991 5.8569 21.0430 16.0120 8.1515 3.2521 6.1059 -0.1580 0.4130 1 0.0000 0.0000 0.0000 0.0000 0.9253 0.0000 -0.0017 0.0000 1.1051 0.6858 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.3454 0.0000 0.2876 9.1192 13.9850 11.7170 6.2102 1.0000 1.0000 ! THIS LINE MODIFIED Asp hafl cavity term and epsilon change to 0.0347
+ 4.1279 4.8014 0.6467 -1.0000 0.3064 0.9796 7.9620 12.5980 -0.6847 8.2577 3.5941 6.1286 0.5130 -0.6287 1 0.0000 0.0000 0.0000 0.0000 1.8843 0.0000 3.0353 0.0000 0.0045 -1.0018 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.1035 0.0000 0.5770 19.6020 6.8981 18.2520 0.8539 1.0000 1.0000 !THIS LINE MODIFIED His half cativity term due to high acceleration
+ 4.4737 5.4774 0.0181 -0.9999 0.0493 0.9407 17.8620 12.5980 -0.6845 8.2581 4.7768 8.9679 -0.0259 -0.9108 1 0.0000 0.0000 0.0000 0.0000 1.6692 0.0000 0.6391 0.0000 0.0137 -3.1452 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.0203 0.0000 0.1738 27.9170 0.5064 17.6720 1.9348 1.0000 1.0000 Arg
+ 3.2875 4.5882 0.7067 -1.0000 0.5922 0.9812 15.8620 12.5980 -0.6847 8.2577 3.7986 6.4772 0.3813 -0.1511 1 0.0000 0.0000 0.0000 0.0000 2.4581 0.0000 2.6420 0.0000 -0.0305 -1.8705 0.0100 5.0000 0.3810 0.3766 0.0000 0.0000 0.0000 0.1948 0.0000 0.3185 19.6100 6.8603 18.2340 0.8539 1.0000 1.0000 Lys
+ 1.4866 3.9380 0.0846 0.4369 0.8657 0.0849 0.0000 0.0000 0.0000 0.0000 4.1170 6.2087 0.3330 0.0081 1 0.0000 0.0000 0.0000 0.0000 2.3702 0.0000 0.0000 0.0000 1.2309 0.1579 0.0000 5.0000 0.6976 1.4252 0.0000 0.0000 0.0000 1.5132 0.0000 7.4036 0.0363 0.8952 13.6840 0.0000 1.0000 1.0000 Pro
+ 0.1567 4.6094 0.4496 0.1023 -0.9998 -0.1723 0.0000 0.0000 0.0000 0.0000 2.4369 3.9490 -0.8774 0.3148 1 0.0000 0.0000 0.0000 0.0000 2.8745 0.0000 0.0000 0.0000 3.0813 0.2333 0.0000 5.0000 1.8847 2.0403 0.0000 0.0000 0.0000 1.7847 0.0000 12.0140 7.4670 6.1026 13.6260 0.0000 1.0000 1.0000 SMet
+ 0.6738 4.5858 -0.0217 0.3581 -0.9436 0.8502 0.0000 0.0000 0.0000 0.0000 3.1814 5.1114 -0.9830 -0.9396 1 0.0000 0.0000 0.0000 0.0000 3.0907 0.0000 0.0000 0.0000 1.2890 0.1120 0.0000 5.0000 0.4529 1.6272 0.0000 0.0000 0.0000 1.6273 0.0000 7.4321 0.0349 1.5069 13.7270 0.0000 1.0000 1.0000 Dap
+ 0.0348 4.5057 -0.0451 0.4687 -0.8778 0.8696 0.0000 0.0000 0.0000 0.0000 3.4849 6.2828 -0.6420 0.0521 1 0.0000 0.0000 0.0000 0.0000 1.9028 0.0000 0.0000 0.0000 1.0944 -0.0122 0.0000 5.0000 0.4864 1.6491 0.0000 0.0000 0.0000 1.4593 0.0000 7.6639 0.2351 1.2506 13.6680 0.0000 1.0000 1.0000 Aib
+ 0.0348 4.5057 -0.0451 0.4687 -0.8778 0.8696 0.0000 0.0000 0.0000 0.0000 3.4849 6.2828 -0.6420 0.0521 1 0.0000 0.0000 0.0000 0.0000 1.9028 0.0000 0.0000 0.0000 1.0944 -0.0122 0.0000 5.0000 0.4864 1.6491 0.0000 0.0000 0.0000 1.4593 0.0000 7.6639 0.2351 1.2506 13.6680 0.0000 1.0000 1.0000 Osep Abu
+ 4.9515 4.7443 -0.0940 0.2015 0.0937 0.9851 0.0000 0.0000 0.0000 0.0000 4.0676 6.5907 -0.9954 0.5256 1 0.0000 0.0000 0.0000 0.0000 0.6615 0.0000 0.0000 0.0000 0.4109 -0.0124 0.0000 5.0000 0.7624 1.7559 0.0000 0.0000 0.0000 2.1980 0.0000 7.7462 0.0464 1.2286 13.6510 0.0000 1.0000 1.0000 OSep OTyr
+ 1.3756 5.7507 -0.3328 0.2807 0.1076 0.9840 0.0000 0.0000 0.0000 0.0000 3.8237 5.4904 -0.9852 0.3500 1 0.0000 0.0000 0.0000 0.0000 0.5274 0.0000 0.0000 0.0000 -0.6671 -0.1529 0.0000 5.0000 0.8136 1.7791 0.0000 0.0000 0.0000 1.6484 0.0000 7.5686 0.0357 1.6118 13.7170 0.0000 1.0000 1.0000 OSer Othr
2.5864 5.3061 -0.0998 -0.9451 -0.6240 0.9845 0.0000 0.0000 0.0000 0.0000 3.6271 6.2568 -0.9769 0.2448 1 0.0000 0.0000 0.0000 0.0000 0.4465 0.0000 0.0000 0.0000 -0.7541 -0.4657 0.0000 5.0000 1.1404 1.8306 0.0000 0.0000 0.0000 2.0027 0.0000 7.5890 0.0347 1.4591 13.6770 0.0000 1.0000 1.0000 !OSer
--- /dev/null
+ATOM 1 N ASN A 1 -8.901 4.127 -0.555 0.00 0.00 N
+ATOM 2 CA ASN A 1 -8.608 3.135 -1.618 0.00 0.00 C
+ATOM 3 C ASN A 1 -7.117 2.964 -1.897 0.00 0.00 C
+ATOM 4 O ASN A 1 -6.634 1.849 -1.758 0.00 0.00 O
+ATOM 5 CB ASN A 1 -9.437 3.396 -2.889 0.00 0.00 C
+ATOM 6 CG ASN A 1 -10.915 3.130 -2.611 0.00 0.00 C
+ATOM 7 OD1 ASN A 1 -11.269 2.700 -1.524 0.00 0.00 O
+ATOM 8 ND2 ASN A 1 -11.806 3.406 -3.543 0.00 0.00 N
+ATOM 9 1H ASN A 1 -8.330 3.957 0.261 0.00 0.00 H
+ATOM 10 2H ASN A 1 -8.740 5.068 -0.889 0.00 0.00 H
+ATOM 11 3H ASN A 1 -9.877 4.041 -0.293 0.00 0.00 H
+ATOM 12 HA ASN A 1 -8.930 2.162 -1.239 0.00 0.00 H
+ATOM 13 1HB ASN A 1 -9.310 4.417 -3.193 0.00 0.00 H
+ATOM 14 2HB ASN A 1 -9.108 2.719 -3.679 0.00 0.00 H
+ATOM 15 1HD2 ASN A 1 -11.572 3.791 -4.444 0.00 0.00 H
+ATOM 16 2HD2 ASN A 1 -12.757 3.183 -3.294 0.00 0.00 H
+ATOM 17 N LEU A 2 -6.379 4.031 -2.228 0.00 0.00 N
+ATOM 18 CA LEU A 2 -4.923 4.002 -2.452 0.00 0.00 C
+ATOM 19 C LEU A 2 -4.136 3.187 -1.404 0.00 0.00 C
+ATOM 20 O LEU A 2 -3.391 2.274 -1.760 0.00 0.00 O
+ATOM 21 CB LEU A 2 -4.411 5.450 -2.619 0.00 0.00 C
+ATOM 22 CG LEU A 2 -4.795 6.450 -1.495 0.00 0.00 C
+ATOM 23 CD1 LEU A 2 -3.612 6.803 -0.599 0.00 0.00 C
+ATOM 24 CD2 LEU A 2 -5.351 7.748 -2.084 0.00 0.00 C
+ATOM 25 H LEU A 2 -6.821 4.923 -2.394 0.00 0.00 H
+ATOM 26 HA LEU A 2 -4.750 3.494 -3.403 0.00 0.00 H
+ATOM 27 1HB LEU A 2 -3.340 5.414 -2.672 0.00 0.00 H
+ATOM 28 2HB LEU A 2 -4.813 5.817 -3.564 0.00 0.00 H
+ATOM 29 HG LEU A 2 -5.568 6.022 -0.858 0.00 0.00 H
+ATOM 30 1HD1 LEU A 2 -3.207 5.905 -0.146 0.00 0.00 H
+ATOM 31 2HD1 LEU A 2 -2.841 7.304 -1.183 0.00 0.00 H
+ATOM 32 3HD1 LEU A 2 -3.929 7.477 0.197 0.00 0.00 H
+ATOM 33 1HD2 LEU A 2 -4.607 8.209 -2.736 0.00 0.00 H
+ATOM 34 2HD2 LEU A 2 -6.255 7.544 -2.657 0.00 0.00 H
+ATOM 35 3HD2 LEU A 2 -5.592 8.445 -1.281 0.00 0.00 H
+ATOM 36 N TYR A 3 -4.354 3.455 -0.111 0.00 0.00 N
+ATOM 37 CA TYR A 3 -3.690 2.738 0.981 0.00 0.00 C
+ATOM 38 C TYR A 3 -4.102 1.256 1.074 0.00 0.00 C
+ATOM 39 O TYR A 3 -3.291 0.409 1.442 0.00 0.00 O
+ATOM 40 CB TYR A 3 -3.964 3.472 2.302 0.00 0.00 C
+ATOM 41 CG TYR A 3 -2.824 3.339 3.290 0.00 0.00 C
+ATOM 42 CD1 TYR A 3 -1.820 4.326 3.332 0.00 0.00 C
+ATOM 43 CD2 TYR A 3 -2.746 2.217 4.138 0.00 0.00 C
+ATOM 44 CE1 TYR A 3 -0.725 4.185 4.205 0.00 0.00 C
+ATOM 45 CE2 TYR A 3 -1.657 2.076 5.018 0.00 0.00 C
+ATOM 46 CZ TYR A 3 -0.639 3.053 5.043 0.00 0.00 C
+ATOM 47 OH TYR A 3 0.433 2.881 5.861 0.00 0.00 O
+ATOM 48 H TYR A 3 -4.934 4.245 0.120 0.00 0.00 H
+ATOM 49 HA TYR A 3 -2.615 2.768 0.796 0.00 0.00 H
+ATOM 50 1HB TYR A 3 -4.117 4.513 2.091 0.00 0.00 H
+ATOM 51 2HB TYR A 3 -4.886 3.096 2.750 0.00 0.00 H
+ATOM 52 HD1 TYR A 3 -1.877 5.200 2.695 0.00 0.00 H
+ATOM 53 HD2 TYR A 3 -3.513 1.456 4.101 0.00 0.00 H
+ATOM 54 HE1 TYR A 3 0.033 4.952 4.233 0.00 0.00 H
+ATOM 55 HE2 TYR A 3 -1.576 1.221 5.669 0.00 0.00 H
+ATOM 56 HH TYR A 3 1.187 3.395 5.567 0.00 0.00 H
+ATOM 57 N ILE A 4 -5.342 0.925 0.689 0.00 0.00 N
+ATOM 58 CA ILE A 4 -5.857 -0.449 0.613 0.00 0.00 C
+ATOM 59 C ILE A 4 -5.089 -1.221 -0.470 0.00 0.00 C
+ATOM 60 O ILE A 4 -4.621 -2.334 -0.226 0.00 0.00 O
+ATOM 61 CB ILE A 4 -7.386 -0.466 0.343 0.00 0.00 C
+ATOM 62 CG1 ILE A 4 -8.197 0.540 1.197 0.00 0.00 C
+ATOM 63 CG2 ILE A 4 -7.959 -1.884 0.501 0.00 0.00 C
+ATOM 64 CD1 ILE A 4 -8.019 0.412 2.715 0.00 0.00 C
+ATOM 65 H ILE A 4 -5.906 1.656 0.283 0.00 0.00 H
+ATOM 66 HA ILE A 4 -5.670 -0.941 1.568 0.00 0.00 H
+ATOM 67 HB ILE A 4 -7.554 -0.192 -0.697 0.00 0.00 H
+ATOM 68 1HG1 ILE A 4 -7.900 1.531 0.912 0.00 0.00 H
+ATOM 69 2HG1 ILE A 4 -9.257 0.424 0.964 0.00 0.00 H
+ATOM 70 1HG2 ILE A 4 -7.509 -2.555 -0.232 0.00 0.00 H
+ATOM 71 2HG2 ILE A 4 -7.759 -2.271 1.501 0.00 0.00 H
+ATOM 72 3HG2 ILE A 4 -9.036 -1.871 0.332 0.00 0.00 H
+ATOM 73 1HD1 ILE A 4 -8.306 -0.585 3.049 0.00 0.00 H
+ATOM 74 2HD1 ILE A 4 -6.983 0.606 2.995 0.00 0.00 H
+ATOM 75 3HD1 ILE A 4 -8.656 1.144 3.213 0.00 0.00 H
+ATOM 76 N GLN A 5 -4.907 -0.601 -1.645 0.00 0.00 N
+ATOM 77 CA GLN A 5 -4.122 -1.167 -2.743 0.00 0.00 C
+ATOM 78 C GLN A 5 -2.629 -1.321 -2.390 0.00 0.00 C
+ATOM 79 O GLN A 5 -1.986 -2.240 -2.884 0.00 0.00 O
+ATOM 80 CB GLN A 5 -4.292 -0.313 -4.013 0.00 0.00 C
+ATOM 81 CG GLN A 5 -4.244 -1.171 -5.290 0.00 0.00 C
+ATOM 82 CD GLN A 5 -5.576 -1.860 -5.585 0.00 0.00 C
+ATOM 83 OE1 GLN A 5 -5.769 -3.044 -5.335 0.00 0.00 O
+ATOM 84 NE2 GLN A 5 -6.532 -1.146 -6.152 0.00 0.00 N
+ATOM 85 H GLN A 5 -5.327 0.318 -1.763 0.00 0.00 H
+ATOM 86 HA GLN A 5 -4.517 -2.162 -2.940 0.00 0.00 H
+ATOM 87 1HB GLN A 5 -5.238 0.191 -3.969 0.00 0.00 H
+ATOM 88 2HB GLN A 5 -3.492 0.429 -4.053 0.00 0.00 H
+ATOM 89 1HG GLN A 5 -3.993 -0.539 -6.120 0.00 0.00 H
+ATOM 90 2HG GLN A 5 -3.458 -1.923 -5.205 0.00 0.00 H
+ATOM 91 1HE2 GLN A 5 -6.389 -0.184 -6.408 0.00 0.00 H
+ATOM 92 2HE2 GLN A 5 -7.392 -1.635 -6.335 0.00 0.00 H
+ATOM 93 N TRP A 6 -2.074 -0.459 -1.528 0.00 0.00 N
+ATOM 94 CA TRP A 6 -0.716 -0.631 -0.993 0.00 0.00 C
+ATOM 95 C TRP A 6 -0.631 -1.766 0.044 0.00 0.00 C
+ATOM 96 O TRP A 6 0.295 -2.579 -0.004 0.00 0.00 O
+ATOM 97 CB TRP A 6 -0.221 0.703 -0.417 0.00 0.00 C
+ATOM 98 CG TRP A 6 1.148 0.652 0.194 0.00 0.00 C
+ATOM 99 CD1 TRP A 6 2.319 0.664 -0.482 0.00 0.00 C
+ATOM 100 CD2 TRP A 6 1.508 0.564 1.606 0.00 0.00 C
+ATOM 101 NE1 TRP A 6 3.371 0.560 0.411 0.00 0.00 N
+ATOM 102 CE2 TRP A 6 2.928 0.515 1.710 0.00 0.00 C
+ATOM 103 CE3 TRP A 6 0.779 0.524 2.812 0.00 0.00 C
+ATOM 104 CZ2 TRP A 6 3.599 0.445 2.938 0.00 0.00 C
+ATOM 105 CZ3 TRP A 6 1.439 0.433 4.053 0.00 0.00 C
+ATOM 106 CH2 TRP A 6 2.842 0.407 4.120 0.00 0.00 C
+ATOM 107 H TRP A 6 -2.624 0.343 -1.242 0.00 0.00 H
+ATOM 108 HA TRP A 6 -0.052 -0.908 -1.813 0.00 0.00 H
+ATOM 109 1HB TRP A 6 -0.206 1.425 -1.211 0.00 0.00 H
+ATOM 110 2HB TRP A 6 -0.921 1.044 0.344 0.00 0.00 H
+ATOM 111 HD1 TRP A 6 2.412 0.733 -1.558 0.00 0.00 H
+ATOM 112 HE1 TRP A 6 4.360 0.536 0.156 0.00 0.00 H
+ATOM 113 HE3 TRP A 6 -0.299 0.571 2.773 0.00 0.00 H
+ATOM 114 HZ2 TRP A 6 4.679 0.418 2.961 0.00 0.00 H
+ATOM 115 HZ3 TRP A 6 0.862 0.400 4.966 0.00 0.00 H
+ATOM 116 HH2 TRP A 6 3.334 0.360 5.081 0.00 0.00 H
+ATOM 117 N LEU A 7 -1.600 -1.860 0.967 0.00 0.00 N
+ATOM 118 CA LEU A 7 -1.641 -2.932 1.963 0.00 0.00 C
+ATOM 119 C LEU A 7 -1.847 -4.319 1.342 0.00 0.00 C
+ATOM 120 O LEU A 7 -1.144 -5.248 1.742 0.00 0.00 O
+ATOM 121 CB LEU A 7 -2.710 -2.645 3.033 0.00 0.00 C
+ATOM 122 CG LEU A 7 -2.301 -1.579 4.069 0.00 0.00 C
+ATOM 123 CD1 LEU A 7 -3.475 -1.323 5.018 0.00 0.00 C
+ATOM 124 CD2 LEU A 7 -1.093 -2.007 4.914 0.00 0.00 C
+ATOM 125 H LEU A 7 -2.316 -1.137 0.994 0.00 0.00 H
+ATOM 126 HA LEU A 7 -0.666 -2.978 2.445 0.00 0.00 H
+ATOM 127 1HB LEU A 7 -3.600 -2.308 2.537 0.00 0.00 H
+ATOM 128 2HB LEU A 7 -2.921 -3.571 3.572 0.00 0.00 H
+ATOM 129 HG LEU A 7 -2.061 -0.649 3.560 0.00 0.00 H
+ATOM 130 1HD1 LEU A 7 -4.343 -0.992 4.449 0.00 0.00 H
+ATOM 131 2HD1 LEU A 7 -3.725 -2.237 5.560 0.00 0.00 H
+ATOM 132 3HD1 LEU A 7 -3.211 -0.549 5.739 0.00 0.00 H
+ATOM 133 1HD2 LEU A 7 -1.270 -2.989 5.354 0.00 0.00 H
+ATOM 134 2HD2 LEU A 7 -0.195 -2.045 4.300 0.00 0.00 H
+ATOM 135 3HD2 LEU A 7 -0.922 -1.286 5.712 0.00 0.00 H
+ATOM 136 N LYS A 8 -2.753 -4.481 0.360 0.00 0.00 N
+ATOM 137 CA LYS A 8 -3.024 -5.791 -0.269 0.00 0.00 C
+ATOM 138 C LYS A 8 -1.796 -6.427 -0.937 0.00 0.00 C
+ATOM 139 O LYS A 8 -1.719 -7.648 -1.030 0.00 0.00 O
+ATOM 140 CB LYS A 8 -4.224 -5.697 -1.232 0.00 0.00 C
+ATOM 141 CG LYS A 8 -3.930 -5.009 -2.577 0.00 0.00 C
+ATOM 142 CD LYS A 8 -3.682 -5.986 -3.736 0.00 0.00 C
+ATOM 143 CE LYS A 8 -3.494 -5.199 -5.039 0.00 0.00 C
+ATOM 144 NZ LYS A 8 -4.563 -5.483 -6.023 0.00 0.00 N
+ATOM 145 H LYS A 8 -3.321 -3.675 0.097 0.00 0.00 H
+ATOM 146 HA LYS A 8 -3.309 -6.478 0.529 0.00 0.00 H
+ATOM 147 1HB LYS A 8 -4.565 -6.694 -1.436 0.00 0.00 H
+ATOM 148 2HB LYS A 8 -5.019 -5.143 -0.731 0.00 0.00 H
+ATOM 149 1HG LYS A 8 -4.769 -4.390 -2.830 0.00 0.00 H
+ATOM 150 2HG LYS A 8 -3.062 -4.368 -2.469 0.00 0.00 H
+ATOM 151 1HD LYS A 8 -2.799 -6.562 -3.536 0.00 0.00 H
+ATOM 152 2HD LYS A 8 -4.524 -6.674 -3.818 0.00 0.00 H
+ATOM 153 1HE LYS A 8 -3.502 -4.150 -4.813 0.00 0.00 H
+ATOM 154 2HE LYS A 8 -2.511 -5.439 -5.457 0.00 0.00 H
+ATOM 155 1HZ LYS A 8 -4.621 -6.474 -6.211 0.00 0.00 H
+ATOM 156 2HZ LYS A 8 -5.442 -5.124 -5.657 0.00 0.00 H
+ATOM 157 3HZ LYS A 8 -4.382 -4.983 -6.881 0.00 0.00 H
+ATOM 158 N ASP A 9 -0.828 -5.607 -1.355 0.00 0.00 N
+ATOM 159 CA ASP A 9 0.466 -6.016 -1.905 0.00 0.00 C
+ATOM 160 C ASP A 9 1.481 -6.464 -0.832 0.00 0.00 C
+ATOM 161 O ASP A 9 2.545 -6.971 -1.194 0.00 0.00 O
+ATOM 162 CB ASP A 9 1.033 -4.839 -2.724 0.00 0.00 C
+ATOM 163 CG ASP A 9 0.672 -4.906 -4.210 0.00 0.00 C
+ATOM 164 OD1 ASP A 9 -0.532 -5.051 -4.522 0.00 0.00 O
+ATOM 165 OD2 ASP A 9 1.627 -4.815 -5.017 0.00 0.00 O
+ATOM 166 H ASP A 9 -1.010 -4.616 -1.291 0.00 0.00 H
+ATOM 167 HA ASP A 9 0.319 -6.867 -2.574 0.00 0.00 H
+ATOM 168 1HB ASP A 9 0.644 -3.924 -2.320 0.00 0.00 H
+ATOM 169 2HB ASP A 9 2.116 -4.837 -2.650 0.00 0.00 H
+ATOM 170 N GLY A 10 1.185 -6.278 0.464 0.00 0.00 N
+ATOM 171 CA GLY A 10 2.060 -6.618 1.593 0.00 0.00 C
+ATOM 172 C GLY A 10 2.628 -5.412 2.353 0.00 0.00 C
+ATOM 173 O GLY A 10 3.496 -5.594 3.208 0.00 0.00 O
+ATOM 174 H GLY A 10 0.265 -5.908 0.693 0.00 0.00 H
+ATOM 175 1HA GLY A 10 1.486 -7.214 2.304 0.00 0.00 H
+ATOM 176 2HA GLY A 10 2.897 -7.228 1.252 0.00 0.00 H
+ATOM 177 N GLY A 11 2.172 -4.187 2.055 0.00 0.00 N
+ATOM 178 CA GLY A 11 2.626 -2.967 2.723 0.00 0.00 C
+ATOM 179 C GLY A 11 4.157 -2.802 2.654 0.00 0.00 C
+ATOM 180 O GLY A 11 4.710 -2.829 1.551 0.00 0.00 O
+ATOM 181 H GLY A 11 1.481 -4.089 1.319 0.00 0.00 H
+ATOM 182 1HA GLY A 11 2.164 -2.109 2.237 0.00 0.00 H
+ATOM 183 2HA GLY A 11 2.280 -2.997 3.753 0.00 0.00 H
+ATOM 184 N PRO A 12 4.871 -2.651 3.794 0.00 0.00 N
+ATOM 185 CA PRO A 12 6.333 -2.533 3.806 0.00 0.00 C
+ATOM 186 C PRO A 12 7.058 -3.729 3.165 0.00 0.00 C
+ATOM 187 O PRO A 12 8.139 -3.562 2.601 0.00 0.00 O
+ATOM 188 CB PRO A 12 6.740 -2.387 5.279 0.00 0.00 C
+ATOM 189 CG PRO A 12 5.460 -1.952 5.987 0.00 0.00 C
+ATOM 190 CD PRO A 12 4.362 -2.615 5.160 0.00 0.00 C
+ATOM 191 HA PRO A 12 6.611 -1.626 3.267 0.00 0.00 H
+ATOM 192 1HB PRO A 12 7.091 -3.323 5.670 0.00 0.00 H
+ATOM 193 2HB PRO A 12 7.531 -1.647 5.403 0.00 0.00 H
+ATOM 194 1HG PRO A 12 5.443 -2.302 7.001 0.00 0.00 H
+ATOM 195 2HG PRO A 12 5.358 -0.867 5.929 0.00 0.00 H
+ATOM 196 1HD PRO A 12 4.173 -3.609 5.516 0.00 0.00 H
+ATOM 197 2HD PRO A 12 3.440 -2.042 5.246 0.00 0.00 H
+ATOM 198 N SER A 13 6.463 -4.929 3.205 0.00 0.00 N
+ATOM 199 CA SER A 13 7.049 -6.179 2.704 0.00 0.00 C
+ATOM 200 C SER A 13 6.897 -6.369 1.185 0.00 0.00 C
+ATOM 201 O SER A 13 7.025 -7.488 0.697 0.00 0.00 O
+ATOM 202 CB SER A 13 6.458 -7.371 3.472 0.00 0.00 C
+ATOM 203 OG SER A 13 6.763 -7.264 4.850 0.00 0.00 O
+ATOM 204 H SER A 13 5.535 -4.999 3.613 0.00 0.00 H
+ATOM 205 HA SER A 13 8.121 -6.159 2.903 0.00 0.00 H
+ATOM 206 1HB SER A 13 5.393 -7.382 3.344 0.00 0.00 H
+ATOM 207 2HB SER A 13 6.880 -8.302 3.093 0.00 0.00 H
+ATOM 208 HG SER A 13 7.707 -7.394 4.970 0.00 0.00 H
+ATOM 209 N SER A 14 6.637 -5.290 0.434 0.00 0.00 N
+ATOM 210 CA SER A 14 6.389 -5.315 -1.015 0.00 0.00 C
+ATOM 211 C SER A 14 7.332 -4.405 -1.823 0.00 0.00 C
+ATOM 212 O SER A 14 7.082 -4.123 -2.993 0.00 0.00 O
+ATOM 213 CB SER A 14 4.914 -4.993 -1.265 0.00 0.00 C
+ATOM 214 OG SER A 14 4.431 -5.743 -2.358 0.00 0.00 O
+ATOM 215 H SER A 14 6.509 -4.415 0.930 0.00 0.00 H
+ATOM 216 HA SER A 14 6.562 -6.329 -1.378 0.00 0.00 H
+ATOM 217 1HB SER A 14 4.344 -5.236 -0.389 0.00 0.00 H
+ATOM 218 2HB SER A 14 4.778 -3.934 -1.457 0.00 0.00 H
+ATOM 219 HG SER A 14 3.714 -6.324 -1.987 0.00 0.00 H
+ATOM 220 N GLY A 15 8.419 -3.920 -1.202 0.00 0.00 N
+ATOM 221 CA GLY A 15 9.451 -3.116 -1.870 0.00 0.00 C
+ATOM 222 C GLY A 15 8.984 -1.725 -2.316 0.00 0.00 C
+ATOM 223 O GLY A 15 9.539 -1.177 -3.267 0.00 0.00 O
+ATOM 224 H GLY A 15 8.573 -4.210 -0.246 0.00 0.00 H
+ATOM 225 1HA GLY A 15 10.297 -2.987 -1.194 0.00 0.00 H
+ATOM 226 2HA GLY A 15 9.805 -3.652 -2.752 0.00 0.00 H
+ATOM 227 N ARG A 16 7.956 -1.164 -1.660 0.00 0.00 N
+ATOM 228 CA ARG A 16 7.289 0.084 -2.054 0.00 0.00 C
+ATOM 229 C ARG A 16 6.855 0.916 -0.829 0.00 0.00 C
+ATOM 230 O ARG A 16 6.222 0.366 0.076 0.00 0.00 O
+ATOM 231 CB ARG A 16 6.110 -0.243 -2.994 0.00 0.00 C
+ATOM 232 CG ARG A 16 5.046 -1.171 -2.378 0.00 0.00 C
+ATOM 233 CD ARG A 16 3.923 -1.592 -3.338 0.00 0.00 C
+ATOM 234 NE ARG A 16 4.251 -2.811 -4.100 0.00 0.00 N
+ATOM 235 CZ ARG A 16 4.859 -2.914 -5.274 0.00 0.00 C
+ATOM 236 NH1 ARG A 16 5.289 -1.864 -5.937 0.00 0.00 N
+ATOM 237 NH2 ARG A 16 5.035 -4.095 -5.809 0.00 0.00 N
+ATOM 238 H ARG A 16 7.579 -1.676 -0.874 0.00 0.00 H
+ATOM 239 HA ARG A 16 8.009 0.663 -2.630 0.00 0.00 H
+ATOM 240 1HB ARG A 16 5.634 0.678 -3.269 0.00 0.00 H
+ATOM 241 2HB ARG A 16 6.524 -0.720 -3.880 0.00 0.00 H
+ATOM 242 1HG ARG A 16 5.538 -2.059 -2.031 0.00 0.00 H
+ATOM 243 2HG ARG A 16 4.579 -0.652 -1.549 0.00 0.00 H
+ATOM 244 1HD ARG A 16 3.033 -1.774 -2.766 0.00 0.00 H
+ATOM 245 2HD ARG A 16 3.669 -0.765 -4.003 0.00 0.00 H
+ATOM 246 HE ARG A 16 3.963 -3.694 -3.698 0.00 0.00 H
+ATOM 247 1HH1 ARG A 16 5.150 -0.962 -5.521 0.00 0.00 H
+ATOM 248 2HH1 ARG A 16 5.761 -1.962 -6.815 0.00 0.00 H
+ATOM 249 1HH2 ARG A 16 4.649 -4.894 -5.327 0.00 0.00 H
+ATOM 250 2HH2 ARG A 16 5.508 -4.205 -6.684 0.00 0.00 H
+ATOM 251 N PRO A 17 7.156 2.230 -0.780 0.00 0.00 N
+ATOM 252 CA PRO A 17 6.782 3.088 0.345 0.00 0.00 C
+ATOM 253 C PRO A 17 5.261 3.331 0.395 0.00 0.00 C
+ATOM 254 O PRO A 17 4.586 3.165 -0.624 0.00 0.00 O
+ATOM 255 CB PRO A 17 7.554 4.394 0.119 0.00 0.00 C
+ATOM 256 CG PRO A 17 7.677 4.474 -1.401 0.00 0.00 C
+ATOM 257 CD PRO A 17 7.820 3.010 -1.816 0.00 0.00 C
+ATOM 258 HA PRO A 17 7.107 2.628 1.279 0.00 0.00 H
+ATOM 259 1HB PRO A 17 7.009 5.234 0.505 0.00 0.00 H
+ATOM 260 2HB PRO A 17 8.548 4.308 0.561 0.00 0.00 H
+ATOM 261 1HG PRO A 17 6.800 4.914 -1.836 0.00 0.00 H
+ATOM 262 2HG PRO A 17 8.540 5.066 -1.707 0.00 0.00 H
+ATOM 263 1HD PRO A 17 7.349 2.844 -2.766 0.00 0.00 H
+ATOM 264 2HD PRO A 17 8.876 2.739 -1.855 0.00 0.00 H
+ATOM 265 N PRO A 18 4.710 3.739 1.555 0.00 0.00 N
+ATOM 266 CA PRO A 18 3.287 4.031 1.686 0.00 0.00 C
+ATOM 267 C PRO A 18 2.901 5.305 0.913 0.00 0.00 C
+ATOM 268 O PRO A 18 3.684 6.256 0.871 0.00 0.00 O
+ATOM 269 CB PRO A 18 3.035 4.190 3.187 0.00 0.00 C
+ATOM 270 CG PRO A 18 4.385 4.655 3.729 0.00 0.00 C
+ATOM 271 CD PRO A 18 5.393 3.949 2.823 0.00 0.00 C
+ATOM 272 HA PRO A 18 2.719 3.181 1.316 0.00 0.00 H
+ATOM 273 1HB PRO A 18 2.274 4.924 3.372 0.00 0.00 H
+ATOM 274 2HB PRO A 18 2.781 3.223 3.618 0.00 0.00 H
+ATOM 275 1HG PRO A 18 4.482 5.721 3.654 0.00 0.00 H
+ATOM 276 2HG PRO A 18 4.518 4.377 4.775 0.00 0.00 H
+ATOM 277 1HD PRO A 18 6.262 4.562 2.682 0.00 0.00 H
+ATOM 278 2HD PRO A 18 5.662 2.983 3.253 0.00 0.00 H
+ATOM 279 N PRO A 19 1.688 5.360 0.336 0.00 0.00 N
+ATOM 280 CA PRO A 19 1.185 6.543 -0.353 0.00 0.00 C
+ATOM 281 C PRO A 19 0.715 7.607 0.655 0.00 0.00 C
+ATOM 282 O PRO A 19 -0.124 7.324 1.513 0.00 0.00 O
+ATOM 283 CB PRO A 19 0.048 6.014 -1.229 0.00 0.00 C
+ATOM 284 CG PRO A 19 -0.519 4.852 -0.412 0.00 0.00 C
+ATOM 285 CD PRO A 19 0.716 4.275 0.272 0.00 0.00 C
+ATOM 286 HA PRO A 19 1.961 6.966 -0.991 0.00 0.00 H
+ATOM 287 1HB PRO A 19 -0.697 6.770 -1.389 0.00 0.00 H
+ATOM 288 2HB PRO A 19 0.463 5.630 -2.162 0.00 0.00 H
+ATOM 289 1HG PRO A 19 -1.232 5.201 0.310 0.00 0.00 H
+ATOM 290 2HG PRO A 19 -1.019 4.114 -1.041 0.00 0.00 H
+ATOM 291 1HD PRO A 19 0.470 3.937 1.260 0.00 0.00 H
+ATOM 292 2HD PRO A 19 1.121 3.461 -0.329 0.00 0.00 H
+ATOM 293 N SER A 20 1.271 8.822 0.549 0.00 0.00 N
+ATOM 294 CA SER A 20 0.852 10.027 1.285 0.00 0.00 C
+ATOM 295 C SER A 20 -0.406 10.657 0.683 0.00 0.00 C
+ATOM 296 O SER A 20 -0.387 10.916 -0.540 0.00 0.00 O
+ATOM 297 CB SER A 20 1.972 11.071 1.284 0.00 0.00 C
+ATOM 298 OG SER A 20 3.120 10.541 1.911 0.00 0.00 O
+ATOM 299 OXT SER A 20 -1.341 10.903 1.473 0.00 0.00 O
+ATOM 300 H SER A 20 1.969 8.961 -0.165 0.00 0.00 H
+ATOM 301 HA SER A 20 0.601 9.760 2.310 0.00 0.00 H
+ATOM 302 1HB SER A 20 2.210 11.338 0.272 0.00 0.00 H
+ATOM 303 2HB SER A 20 1.636 11.959 1.824 0.00 0.00 H
+ATOM 304 HG SER A 20 2.831 10.040 2.676 0.00 0.00 H
+TER 305 SER A 20
+END
--- /dev/null
+1L2Y clustering
+nres=22 n_ene=18 ncut=1 cutoff=-58.0 pdbref rescale=2 PRINT_CART PDBOUT=1 &
+iopt=1 temper=280 one_letter
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+XNLYIQWLKDGGPSSGRPPPSX
+ 0
+1L2Y.pdb
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1L2Y_clust" ]; then
+ file=1L2Y_wham_T280K_ave.pdb
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file does not exist"
+ exit 2
+fi
+
+fam=`grep THERE 1L2Y_clust_clust.out_000|awk '{print $3}'`
+grep THERE 1L2Y_clust_clust.out_000
+grep REMARK 1L2Y_wham*[1-9].pdb
+
+ if [ "$fam" != "5" ]; then
+ echo 'ERROR: number of families not equal 5'
+ exit 1
+ fi
+
--- /dev/null
+#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=1L2Y_wham
+export OUTPUT=1L2Y_clust
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=/users2/adasko/unres4/unres4/bin/cluster_wham_ifort_MPI_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+mpiexec -np $2 $CLUSTER_WHAM_BIN
+./cluster_wham_check.sh $1
--- /dev/null
+#!/bin/sh
+export POT=GB
+export INPUT=$1
+export INTIN=1L2Y_wham
+export OUTPUT=1L2Y_clust
+export PDB=CART
+export COORD=CX
+export PRINTCOOR=PRINT_PDB
+#-----------------------------------------------------------------------------
+CLUSTER_WHAM_BIN=/users2/adasko/unres4/unres4/bin/cluster_wham_ifort_MPI_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+mpiexec -np $2 $CLUSTER_WHAM_BIN
+./cluster_wham_check.sh $1
--- /dev/null
+ala10 unblocked
+SEED=-1111333 MD ONE_LETTER rescale_mode=2
+nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
+reset_moment=1000 reset_vel=1000
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
+WVDWPP=0.11371 WHPB=1.00000 &
+CUTOFF=7.00000 WCORR4=0.00000
+12
+XAAAAAAAAAAX
+ 0
+ 0
+ 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
+ 90.0000 90.0000
+ 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
+ 180.0000
+ 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
+ 110.0000 110.0000
+ -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
+ -120.0000 -120.0000
-! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-! 0 40376 143
- subroutine cinfo
-! include 'COMMON.IOUNITS'
- use io_units
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40376 build 143'
- write(iout,*)'compiled Thu Feb 15 19:23:50 2018'
- write(iout,*)'compiled by emilial@piasek4'
- write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-126-generic '
- write(iout,*)'OS version:',&
- ' #169-Ubuntu SMP Fri Mar 31 14:15:21 UTC 2017 '
- write(iout,*)'flags:'
- write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
- write(iout,*)'FC= ${INSTALL_DIR}/bin/mpif90'
- write(iout,*)'OPT = -O3 -ip #-CA -CB'
- write(iout,*)'FFLAGS = -fpp -c ${OPT} #-auto'
- write(iout,*)'FFLAGSm = -fpp -c -O #-g -CA -CB -auto -zero -t...'
- write(iout,*)'FFLAGS1 = -fpp -c -g -CA -CB #-auto #-zero -tra...'
- write(iout,*)'FFLAGS2 = -fpp -c -g -O0 #-I$(INSTALL_DIR)/inc...'
- write(iout,*)'FFLAGSE = -fpp -c ${OPT} #-g -CA -CB -auto -zer...'
- write(iout,*)'ARCH = LINUX'
- write(iout,*)'PP = /lib/cpp -P'
- write(iout,*)'DATA_FILE= ./data'
- write(iout,*)'data = names.o io_units.o calc_data.o compare_d...'
- write(iout,*)'objects = xdrf/*.o \\'
- write(iout,*)' prng_32.o math.o random.o geometry.o md_calc.o...'
- write(iout,*)'NOMPI: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD6...'
- write(iout,*)'NOMPI: EXE_FILE = ../../bin/unres_NO_MPI_F90_EL...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: EXE_FILE = ../../bin/unres_GAB_F90_EL.exe'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: EXE_FILE = ../../bin/unres_4P_F90_EL.exe'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
- write(iout,*)'E0LL2Y: EXE_FILE = ../../bin/unres_E0LL2Y_5DiaF...'
- write(iout,*)'NEWGRAD: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAM...'
- write(iout,*)'NEWGRAD: EXE_FILE = ../../bin/unres_E0LL2Y_F90_...'
- write(iout,*)'++++ End of compile info ++++'
- return
- end subroutine cinfo
+! CMake generated file cinfo.F90
+ subroutine cinfo
+ use io_units
+ write(iout,*)'++++ Compile info ++++'
+ write(iout,*)'Version 4.1 build 0'
+ write(iout,*)'Compiled Tue Sep 4 12:29:27 CEST 2018'
+ write(iout,*)'Compiled by adasko@piasek4'
+ write(iout,*)'OS name: Linux'
+ write(iout,*)'OS release: Linux-3.2.0-126-generic'
+ write(iout,*)'Fortran Compiler: /opt/intel/Compiler/11.1/046/bin'
+ write(iout,*)' /intel64/ifort'
+ write(iout,*)'MD Force field: GAB'
+ write(iout,*)'CPPFLAGS = PROCOR -DUNRES -DISNAN -DSPLITELE -DLAN'
+ write(iout,*)' G0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DLINUX'
+ write(iout,*)' -DPGI -DAMD64'
+ write(iout,*)'++++ End of compile info ++++'
+ return
+ end
\ No newline at end of file
jj,jp,kk,j1,jp1,jjc,iii,nnn,iproc
! Set lprn=.true. for debugging
- lprn=.true.
+ lprn=.false.
#ifdef MPI
! maxconts=nres/4
if(.not.allocated(zapas)) allocate(zapas(max_dim,maxconts,nfgtasks))
logical :: lprn=.true.,fail
real(kind=8),dimension(3) :: e1,e2,e3
real(kind=8) :: dcj,efree_temp
- character(len=3) :: seq,res
+ character(len=3) :: seq,res,res2
character(len=5) :: atom
character(len=80) :: card
real(kind=8),dimension(3,20) :: sccor
! nres_molec(molecule)=nres_molec(molecule)+1
else
molecule=2
- itype(ires,molecule)=rescode(ires,res(2:3),0,molecule)
+ res2=res(2:3)
+ itype(ires,molecule)=rescode(ires,res2,0,molecule)
! nres_molec(molecule)=nres_molec(molecule)+1
read (card(19:19),'(a1)') sugar
isugar=sugarcode(sugar,ires)
--- /dev/null
+#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=/users2/adasko/unres4/unres4/bin/unresMD_ifort_single_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN
--- /dev/null
+#!/bin/sh
+export POT=GB
+export PREFIX=ala10
+#-----------------------------------------------------------------------------
+UNRES_BIN=/users2/adasko/unres4/unres4/bin/unresMD_ifort_single_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond.parm
+export THETPAR=$DD/thetaml.5parm
+export ROTPAR=$DD/scgauss.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_pdb_shelly.dat
+export PATTERN=$DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN
--- /dev/null
+ATOM 1 N ASN A 1 -8.901 4.127 -0.555 0.00 0.00 N
+ATOM 2 CA ASN A 1 -8.608 3.135 -1.618 0.00 0.00 C
+ATOM 3 C ASN A 1 -7.117 2.964 -1.897 0.00 0.00 C
+ATOM 4 O ASN A 1 -6.634 1.849 -1.758 0.00 0.00 O
+ATOM 5 CB ASN A 1 -9.437 3.396 -2.889 0.00 0.00 C
+ATOM 6 CG ASN A 1 -10.915 3.130 -2.611 0.00 0.00 C
+ATOM 7 OD1 ASN A 1 -11.269 2.700 -1.524 0.00 0.00 O
+ATOM 8 ND2 ASN A 1 -11.806 3.406 -3.543 0.00 0.00 N
+ATOM 9 1H ASN A 1 -8.330 3.957 0.261 0.00 0.00 H
+ATOM 10 2H ASN A 1 -8.740 5.068 -0.889 0.00 0.00 H
+ATOM 11 3H ASN A 1 -9.877 4.041 -0.293 0.00 0.00 H
+ATOM 12 HA ASN A 1 -8.930 2.162 -1.239 0.00 0.00 H
+ATOM 13 1HB ASN A 1 -9.310 4.417 -3.193 0.00 0.00 H
+ATOM 14 2HB ASN A 1 -9.108 2.719 -3.679 0.00 0.00 H
+ATOM 15 1HD2 ASN A 1 -11.572 3.791 -4.444 0.00 0.00 H
+ATOM 16 2HD2 ASN A 1 -12.757 3.183 -3.294 0.00 0.00 H
+ATOM 17 N LEU A 2 -6.379 4.031 -2.228 0.00 0.00 N
+ATOM 18 CA LEU A 2 -4.923 4.002 -2.452 0.00 0.00 C
+ATOM 19 C LEU A 2 -4.136 3.187 -1.404 0.00 0.00 C
+ATOM 20 O LEU A 2 -3.391 2.274 -1.760 0.00 0.00 O
+ATOM 21 CB LEU A 2 -4.411 5.450 -2.619 0.00 0.00 C
+ATOM 22 CG LEU A 2 -4.795 6.450 -1.495 0.00 0.00 C
+ATOM 23 CD1 LEU A 2 -3.612 6.803 -0.599 0.00 0.00 C
+ATOM 24 CD2 LEU A 2 -5.351 7.748 -2.084 0.00 0.00 C
+ATOM 25 H LEU A 2 -6.821 4.923 -2.394 0.00 0.00 H
+ATOM 26 HA LEU A 2 -4.750 3.494 -3.403 0.00 0.00 H
+ATOM 27 1HB LEU A 2 -3.340 5.414 -2.672 0.00 0.00 H
+ATOM 28 2HB LEU A 2 -4.813 5.817 -3.564 0.00 0.00 H
+ATOM 29 HG LEU A 2 -5.568 6.022 -0.858 0.00 0.00 H
+ATOM 30 1HD1 LEU A 2 -3.207 5.905 -0.146 0.00 0.00 H
+ATOM 31 2HD1 LEU A 2 -2.841 7.304 -1.183 0.00 0.00 H
+ATOM 32 3HD1 LEU A 2 -3.929 7.477 0.197 0.00 0.00 H
+ATOM 33 1HD2 LEU A 2 -4.607 8.209 -2.736 0.00 0.00 H
+ATOM 34 2HD2 LEU A 2 -6.255 7.544 -2.657 0.00 0.00 H
+ATOM 35 3HD2 LEU A 2 -5.592 8.445 -1.281 0.00 0.00 H
+ATOM 36 N TYR A 3 -4.354 3.455 -0.111 0.00 0.00 N
+ATOM 37 CA TYR A 3 -3.690 2.738 0.981 0.00 0.00 C
+ATOM 38 C TYR A 3 -4.102 1.256 1.074 0.00 0.00 C
+ATOM 39 O TYR A 3 -3.291 0.409 1.442 0.00 0.00 O
+ATOM 40 CB TYR A 3 -3.964 3.472 2.302 0.00 0.00 C
+ATOM 41 CG TYR A 3 -2.824 3.339 3.290 0.00 0.00 C
+ATOM 42 CD1 TYR A 3 -1.820 4.326 3.332 0.00 0.00 C
+ATOM 43 CD2 TYR A 3 -2.746 2.217 4.138 0.00 0.00 C
+ATOM 44 CE1 TYR A 3 -0.725 4.185 4.205 0.00 0.00 C
+ATOM 45 CE2 TYR A 3 -1.657 2.076 5.018 0.00 0.00 C
+ATOM 46 CZ TYR A 3 -0.639 3.053 5.043 0.00 0.00 C
+ATOM 47 OH TYR A 3 0.433 2.881 5.861 0.00 0.00 O
+ATOM 48 H TYR A 3 -4.934 4.245 0.120 0.00 0.00 H
+ATOM 49 HA TYR A 3 -2.615 2.768 0.796 0.00 0.00 H
+ATOM 50 1HB TYR A 3 -4.117 4.513 2.091 0.00 0.00 H
+ATOM 51 2HB TYR A 3 -4.886 3.096 2.750 0.00 0.00 H
+ATOM 52 HD1 TYR A 3 -1.877 5.200 2.695 0.00 0.00 H
+ATOM 53 HD2 TYR A 3 -3.513 1.456 4.101 0.00 0.00 H
+ATOM 54 HE1 TYR A 3 0.033 4.952 4.233 0.00 0.00 H
+ATOM 55 HE2 TYR A 3 -1.576 1.221 5.669 0.00 0.00 H
+ATOM 56 HH TYR A 3 1.187 3.395 5.567 0.00 0.00 H
+ATOM 57 N ILE A 4 -5.342 0.925 0.689 0.00 0.00 N
+ATOM 58 CA ILE A 4 -5.857 -0.449 0.613 0.00 0.00 C
+ATOM 59 C ILE A 4 -5.089 -1.221 -0.470 0.00 0.00 C
+ATOM 60 O ILE A 4 -4.621 -2.334 -0.226 0.00 0.00 O
+ATOM 61 CB ILE A 4 -7.386 -0.466 0.343 0.00 0.00 C
+ATOM 62 CG1 ILE A 4 -8.197 0.540 1.197 0.00 0.00 C
+ATOM 63 CG2 ILE A 4 -7.959 -1.884 0.501 0.00 0.00 C
+ATOM 64 CD1 ILE A 4 -8.019 0.412 2.715 0.00 0.00 C
+ATOM 65 H ILE A 4 -5.906 1.656 0.283 0.00 0.00 H
+ATOM 66 HA ILE A 4 -5.670 -0.941 1.568 0.00 0.00 H
+ATOM 67 HB ILE A 4 -7.554 -0.192 -0.697 0.00 0.00 H
+ATOM 68 1HG1 ILE A 4 -7.900 1.531 0.912 0.00 0.00 H
+ATOM 69 2HG1 ILE A 4 -9.257 0.424 0.964 0.00 0.00 H
+ATOM 70 1HG2 ILE A 4 -7.509 -2.555 -0.232 0.00 0.00 H
+ATOM 71 2HG2 ILE A 4 -7.759 -2.271 1.501 0.00 0.00 H
+ATOM 72 3HG2 ILE A 4 -9.036 -1.871 0.332 0.00 0.00 H
+ATOM 73 1HD1 ILE A 4 -8.306 -0.585 3.049 0.00 0.00 H
+ATOM 74 2HD1 ILE A 4 -6.983 0.606 2.995 0.00 0.00 H
+ATOM 75 3HD1 ILE A 4 -8.656 1.144 3.213 0.00 0.00 H
+ATOM 76 N GLN A 5 -4.907 -0.601 -1.645 0.00 0.00 N
+ATOM 77 CA GLN A 5 -4.122 -1.167 -2.743 0.00 0.00 C
+ATOM 78 C GLN A 5 -2.629 -1.321 -2.390 0.00 0.00 C
+ATOM 79 O GLN A 5 -1.986 -2.240 -2.884 0.00 0.00 O
+ATOM 80 CB GLN A 5 -4.292 -0.313 -4.013 0.00 0.00 C
+ATOM 81 CG GLN A 5 -4.244 -1.171 -5.290 0.00 0.00 C
+ATOM 82 CD GLN A 5 -5.576 -1.860 -5.585 0.00 0.00 C
+ATOM 83 OE1 GLN A 5 -5.769 -3.044 -5.335 0.00 0.00 O
+ATOM 84 NE2 GLN A 5 -6.532 -1.146 -6.152 0.00 0.00 N
+ATOM 85 H GLN A 5 -5.327 0.318 -1.763 0.00 0.00 H
+ATOM 86 HA GLN A 5 -4.517 -2.162 -2.940 0.00 0.00 H
+ATOM 87 1HB GLN A 5 -5.238 0.191 -3.969 0.00 0.00 H
+ATOM 88 2HB GLN A 5 -3.492 0.429 -4.053 0.00 0.00 H
+ATOM 89 1HG GLN A 5 -3.993 -0.539 -6.120 0.00 0.00 H
+ATOM 90 2HG GLN A 5 -3.458 -1.923 -5.205 0.00 0.00 H
+ATOM 91 1HE2 GLN A 5 -6.389 -0.184 -6.408 0.00 0.00 H
+ATOM 92 2HE2 GLN A 5 -7.392 -1.635 -6.335 0.00 0.00 H
+ATOM 93 N TRP A 6 -2.074 -0.459 -1.528 0.00 0.00 N
+ATOM 94 CA TRP A 6 -0.716 -0.631 -0.993 0.00 0.00 C
+ATOM 95 C TRP A 6 -0.631 -1.766 0.044 0.00 0.00 C
+ATOM 96 O TRP A 6 0.295 -2.579 -0.004 0.00 0.00 O
+ATOM 97 CB TRP A 6 -0.221 0.703 -0.417 0.00 0.00 C
+ATOM 98 CG TRP A 6 1.148 0.652 0.194 0.00 0.00 C
+ATOM 99 CD1 TRP A 6 2.319 0.664 -0.482 0.00 0.00 C
+ATOM 100 CD2 TRP A 6 1.508 0.564 1.606 0.00 0.00 C
+ATOM 101 NE1 TRP A 6 3.371 0.560 0.411 0.00 0.00 N
+ATOM 102 CE2 TRP A 6 2.928 0.515 1.710 0.00 0.00 C
+ATOM 103 CE3 TRP A 6 0.779 0.524 2.812 0.00 0.00 C
+ATOM 104 CZ2 TRP A 6 3.599 0.445 2.938 0.00 0.00 C
+ATOM 105 CZ3 TRP A 6 1.439 0.433 4.053 0.00 0.00 C
+ATOM 106 CH2 TRP A 6 2.842 0.407 4.120 0.00 0.00 C
+ATOM 107 H TRP A 6 -2.624 0.343 -1.242 0.00 0.00 H
+ATOM 108 HA TRP A 6 -0.052 -0.908 -1.813 0.00 0.00 H
+ATOM 109 1HB TRP A 6 -0.206 1.425 -1.211 0.00 0.00 H
+ATOM 110 2HB TRP A 6 -0.921 1.044 0.344 0.00 0.00 H
+ATOM 111 HD1 TRP A 6 2.412 0.733 -1.558 0.00 0.00 H
+ATOM 112 HE1 TRP A 6 4.360 0.536 0.156 0.00 0.00 H
+ATOM 113 HE3 TRP A 6 -0.299 0.571 2.773 0.00 0.00 H
+ATOM 114 HZ2 TRP A 6 4.679 0.418 2.961 0.00 0.00 H
+ATOM 115 HZ3 TRP A 6 0.862 0.400 4.966 0.00 0.00 H
+ATOM 116 HH2 TRP A 6 3.334 0.360 5.081 0.00 0.00 H
+ATOM 117 N LEU A 7 -1.600 -1.860 0.967 0.00 0.00 N
+ATOM 118 CA LEU A 7 -1.641 -2.932 1.963 0.00 0.00 C
+ATOM 119 C LEU A 7 -1.847 -4.319 1.342 0.00 0.00 C
+ATOM 120 O LEU A 7 -1.144 -5.248 1.742 0.00 0.00 O
+ATOM 121 CB LEU A 7 -2.710 -2.645 3.033 0.00 0.00 C
+ATOM 122 CG LEU A 7 -2.301 -1.579 4.069 0.00 0.00 C
+ATOM 123 CD1 LEU A 7 -3.475 -1.323 5.018 0.00 0.00 C
+ATOM 124 CD2 LEU A 7 -1.093 -2.007 4.914 0.00 0.00 C
+ATOM 125 H LEU A 7 -2.316 -1.137 0.994 0.00 0.00 H
+ATOM 126 HA LEU A 7 -0.666 -2.978 2.445 0.00 0.00 H
+ATOM 127 1HB LEU A 7 -3.600 -2.308 2.537 0.00 0.00 H
+ATOM 128 2HB LEU A 7 -2.921 -3.571 3.572 0.00 0.00 H
+ATOM 129 HG LEU A 7 -2.061 -0.649 3.560 0.00 0.00 H
+ATOM 130 1HD1 LEU A 7 -4.343 -0.992 4.449 0.00 0.00 H
+ATOM 131 2HD1 LEU A 7 -3.725 -2.237 5.560 0.00 0.00 H
+ATOM 132 3HD1 LEU A 7 -3.211 -0.549 5.739 0.00 0.00 H
+ATOM 133 1HD2 LEU A 7 -1.270 -2.989 5.354 0.00 0.00 H
+ATOM 134 2HD2 LEU A 7 -0.195 -2.045 4.300 0.00 0.00 H
+ATOM 135 3HD2 LEU A 7 -0.922 -1.286 5.712 0.00 0.00 H
+ATOM 136 N LYS A 8 -2.753 -4.481 0.360 0.00 0.00 N
+ATOM 137 CA LYS A 8 -3.024 -5.791 -0.269 0.00 0.00 C
+ATOM 138 C LYS A 8 -1.796 -6.427 -0.937 0.00 0.00 C
+ATOM 139 O LYS A 8 -1.719 -7.648 -1.030 0.00 0.00 O
+ATOM 140 CB LYS A 8 -4.224 -5.697 -1.232 0.00 0.00 C
+ATOM 141 CG LYS A 8 -3.930 -5.009 -2.577 0.00 0.00 C
+ATOM 142 CD LYS A 8 -3.682 -5.986 -3.736 0.00 0.00 C
+ATOM 143 CE LYS A 8 -3.494 -5.199 -5.039 0.00 0.00 C
+ATOM 144 NZ LYS A 8 -4.563 -5.483 -6.023 0.00 0.00 N
+ATOM 145 H LYS A 8 -3.321 -3.675 0.097 0.00 0.00 H
+ATOM 146 HA LYS A 8 -3.309 -6.478 0.529 0.00 0.00 H
+ATOM 147 1HB LYS A 8 -4.565 -6.694 -1.436 0.00 0.00 H
+ATOM 148 2HB LYS A 8 -5.019 -5.143 -0.731 0.00 0.00 H
+ATOM 149 1HG LYS A 8 -4.769 -4.390 -2.830 0.00 0.00 H
+ATOM 150 2HG LYS A 8 -3.062 -4.368 -2.469 0.00 0.00 H
+ATOM 151 1HD LYS A 8 -2.799 -6.562 -3.536 0.00 0.00 H
+ATOM 152 2HD LYS A 8 -4.524 -6.674 -3.818 0.00 0.00 H
+ATOM 153 1HE LYS A 8 -3.502 -4.150 -4.813 0.00 0.00 H
+ATOM 154 2HE LYS A 8 -2.511 -5.439 -5.457 0.00 0.00 H
+ATOM 155 1HZ LYS A 8 -4.621 -6.474 -6.211 0.00 0.00 H
+ATOM 156 2HZ LYS A 8 -5.442 -5.124 -5.657 0.00 0.00 H
+ATOM 157 3HZ LYS A 8 -4.382 -4.983 -6.881 0.00 0.00 H
+ATOM 158 N ASP A 9 -0.828 -5.607 -1.355 0.00 0.00 N
+ATOM 159 CA ASP A 9 0.466 -6.016 -1.905 0.00 0.00 C
+ATOM 160 C ASP A 9 1.481 -6.464 -0.832 0.00 0.00 C
+ATOM 161 O ASP A 9 2.545 -6.971 -1.194 0.00 0.00 O
+ATOM 162 CB ASP A 9 1.033 -4.839 -2.724 0.00 0.00 C
+ATOM 163 CG ASP A 9 0.672 -4.906 -4.210 0.00 0.00 C
+ATOM 164 OD1 ASP A 9 -0.532 -5.051 -4.522 0.00 0.00 O
+ATOM 165 OD2 ASP A 9 1.627 -4.815 -5.017 0.00 0.00 O
+ATOM 166 H ASP A 9 -1.010 -4.616 -1.291 0.00 0.00 H
+ATOM 167 HA ASP A 9 0.319 -6.867 -2.574 0.00 0.00 H
+ATOM 168 1HB ASP A 9 0.644 -3.924 -2.320 0.00 0.00 H
+ATOM 169 2HB ASP A 9 2.116 -4.837 -2.650 0.00 0.00 H
+ATOM 170 N GLY A 10 1.185 -6.278 0.464 0.00 0.00 N
+ATOM 171 CA GLY A 10 2.060 -6.618 1.593 0.00 0.00 C
+ATOM 172 C GLY A 10 2.628 -5.412 2.353 0.00 0.00 C
+ATOM 173 O GLY A 10 3.496 -5.594 3.208 0.00 0.00 O
+ATOM 174 H GLY A 10 0.265 -5.908 0.693 0.00 0.00 H
+ATOM 175 1HA GLY A 10 1.486 -7.214 2.304 0.00 0.00 H
+ATOM 176 2HA GLY A 10 2.897 -7.228 1.252 0.00 0.00 H
+ATOM 177 N GLY A 11 2.172 -4.187 2.055 0.00 0.00 N
+ATOM 178 CA GLY A 11 2.626 -2.967 2.723 0.00 0.00 C
+ATOM 179 C GLY A 11 4.157 -2.802 2.654 0.00 0.00 C
+ATOM 180 O GLY A 11 4.710 -2.829 1.551 0.00 0.00 O
+ATOM 181 H GLY A 11 1.481 -4.089 1.319 0.00 0.00 H
+ATOM 182 1HA GLY A 11 2.164 -2.109 2.237 0.00 0.00 H
+ATOM 183 2HA GLY A 11 2.280 -2.997 3.753 0.00 0.00 H
+ATOM 184 N PRO A 12 4.871 -2.651 3.794 0.00 0.00 N
+ATOM 185 CA PRO A 12 6.333 -2.533 3.806 0.00 0.00 C
+ATOM 186 C PRO A 12 7.058 -3.729 3.165 0.00 0.00 C
+ATOM 187 O PRO A 12 8.139 -3.562 2.601 0.00 0.00 O
+ATOM 188 CB PRO A 12 6.740 -2.387 5.279 0.00 0.00 C
+ATOM 189 CG PRO A 12 5.460 -1.952 5.987 0.00 0.00 C
+ATOM 190 CD PRO A 12 4.362 -2.615 5.160 0.00 0.00 C
+ATOM 191 HA PRO A 12 6.611 -1.626 3.267 0.00 0.00 H
+ATOM 192 1HB PRO A 12 7.091 -3.323 5.670 0.00 0.00 H
+ATOM 193 2HB PRO A 12 7.531 -1.647 5.403 0.00 0.00 H
+ATOM 194 1HG PRO A 12 5.443 -2.302 7.001 0.00 0.00 H
+ATOM 195 2HG PRO A 12 5.358 -0.867 5.929 0.00 0.00 H
+ATOM 196 1HD PRO A 12 4.173 -3.609 5.516 0.00 0.00 H
+ATOM 197 2HD PRO A 12 3.440 -2.042 5.246 0.00 0.00 H
+ATOM 198 N SER A 13 6.463 -4.929 3.205 0.00 0.00 N
+ATOM 199 CA SER A 13 7.049 -6.179 2.704 0.00 0.00 C
+ATOM 200 C SER A 13 6.897 -6.369 1.185 0.00 0.00 C
+ATOM 201 O SER A 13 7.025 -7.488 0.697 0.00 0.00 O
+ATOM 202 CB SER A 13 6.458 -7.371 3.472 0.00 0.00 C
+ATOM 203 OG SER A 13 6.763 -7.264 4.850 0.00 0.00 O
+ATOM 204 H SER A 13 5.535 -4.999 3.613 0.00 0.00 H
+ATOM 205 HA SER A 13 8.121 -6.159 2.903 0.00 0.00 H
+ATOM 206 1HB SER A 13 5.393 -7.382 3.344 0.00 0.00 H
+ATOM 207 2HB SER A 13 6.880 -8.302 3.093 0.00 0.00 H
+ATOM 208 HG SER A 13 7.707 -7.394 4.970 0.00 0.00 H
+ATOM 209 N SER A 14 6.637 -5.290 0.434 0.00 0.00 N
+ATOM 210 CA SER A 14 6.389 -5.315 -1.015 0.00 0.00 C
+ATOM 211 C SER A 14 7.332 -4.405 -1.823 0.00 0.00 C
+ATOM 212 O SER A 14 7.082 -4.123 -2.993 0.00 0.00 O
+ATOM 213 CB SER A 14 4.914 -4.993 -1.265 0.00 0.00 C
+ATOM 214 OG SER A 14 4.431 -5.743 -2.358 0.00 0.00 O
+ATOM 215 H SER A 14 6.509 -4.415 0.930 0.00 0.00 H
+ATOM 216 HA SER A 14 6.562 -6.329 -1.378 0.00 0.00 H
+ATOM 217 1HB SER A 14 4.344 -5.236 -0.389 0.00 0.00 H
+ATOM 218 2HB SER A 14 4.778 -3.934 -1.457 0.00 0.00 H
+ATOM 219 HG SER A 14 3.714 -6.324 -1.987 0.00 0.00 H
+ATOM 220 N GLY A 15 8.419 -3.920 -1.202 0.00 0.00 N
+ATOM 221 CA GLY A 15 9.451 -3.116 -1.870 0.00 0.00 C
+ATOM 222 C GLY A 15 8.984 -1.725 -2.316 0.00 0.00 C
+ATOM 223 O GLY A 15 9.539 -1.177 -3.267 0.00 0.00 O
+ATOM 224 H GLY A 15 8.573 -4.210 -0.246 0.00 0.00 H
+ATOM 225 1HA GLY A 15 10.297 -2.987 -1.194 0.00 0.00 H
+ATOM 226 2HA GLY A 15 9.805 -3.652 -2.752 0.00 0.00 H
+ATOM 227 N ARG A 16 7.956 -1.164 -1.660 0.00 0.00 N
+ATOM 228 CA ARG A 16 7.289 0.084 -2.054 0.00 0.00 C
+ATOM 229 C ARG A 16 6.855 0.916 -0.829 0.00 0.00 C
+ATOM 230 O ARG A 16 6.222 0.366 0.076 0.00 0.00 O
+ATOM 231 CB ARG A 16 6.110 -0.243 -2.994 0.00 0.00 C
+ATOM 232 CG ARG A 16 5.046 -1.171 -2.378 0.00 0.00 C
+ATOM 233 CD ARG A 16 3.923 -1.592 -3.338 0.00 0.00 C
+ATOM 234 NE ARG A 16 4.251 -2.811 -4.100 0.00 0.00 N
+ATOM 235 CZ ARG A 16 4.859 -2.914 -5.274 0.00 0.00 C
+ATOM 236 NH1 ARG A 16 5.289 -1.864 -5.937 0.00 0.00 N
+ATOM 237 NH2 ARG A 16 5.035 -4.095 -5.809 0.00 0.00 N
+ATOM 238 H ARG A 16 7.579 -1.676 -0.874 0.00 0.00 H
+ATOM 239 HA ARG A 16 8.009 0.663 -2.630 0.00 0.00 H
+ATOM 240 1HB ARG A 16 5.634 0.678 -3.269 0.00 0.00 H
+ATOM 241 2HB ARG A 16 6.524 -0.720 -3.880 0.00 0.00 H
+ATOM 242 1HG ARG A 16 5.538 -2.059 -2.031 0.00 0.00 H
+ATOM 243 2HG ARG A 16 4.579 -0.652 -1.549 0.00 0.00 H
+ATOM 244 1HD ARG A 16 3.033 -1.774 -2.766 0.00 0.00 H
+ATOM 245 2HD ARG A 16 3.669 -0.765 -4.003 0.00 0.00 H
+ATOM 246 HE ARG A 16 3.963 -3.694 -3.698 0.00 0.00 H
+ATOM 247 1HH1 ARG A 16 5.150 -0.962 -5.521 0.00 0.00 H
+ATOM 248 2HH1 ARG A 16 5.761 -1.962 -6.815 0.00 0.00 H
+ATOM 249 1HH2 ARG A 16 4.649 -4.894 -5.327 0.00 0.00 H
+ATOM 250 2HH2 ARG A 16 5.508 -4.205 -6.684 0.00 0.00 H
+ATOM 251 N PRO A 17 7.156 2.230 -0.780 0.00 0.00 N
+ATOM 252 CA PRO A 17 6.782 3.088 0.345 0.00 0.00 C
+ATOM 253 C PRO A 17 5.261 3.331 0.395 0.00 0.00 C
+ATOM 254 O PRO A 17 4.586 3.165 -0.624 0.00 0.00 O
+ATOM 255 CB PRO A 17 7.554 4.394 0.119 0.00 0.00 C
+ATOM 256 CG PRO A 17 7.677 4.474 -1.401 0.00 0.00 C
+ATOM 257 CD PRO A 17 7.820 3.010 -1.816 0.00 0.00 C
+ATOM 258 HA PRO A 17 7.107 2.628 1.279 0.00 0.00 H
+ATOM 259 1HB PRO A 17 7.009 5.234 0.505 0.00 0.00 H
+ATOM 260 2HB PRO A 17 8.548 4.308 0.561 0.00 0.00 H
+ATOM 261 1HG PRO A 17 6.800 4.914 -1.836 0.00 0.00 H
+ATOM 262 2HG PRO A 17 8.540 5.066 -1.707 0.00 0.00 H
+ATOM 263 1HD PRO A 17 7.349 2.844 -2.766 0.00 0.00 H
+ATOM 264 2HD PRO A 17 8.876 2.739 -1.855 0.00 0.00 H
+ATOM 265 N PRO A 18 4.710 3.739 1.555 0.00 0.00 N
+ATOM 266 CA PRO A 18 3.287 4.031 1.686 0.00 0.00 C
+ATOM 267 C PRO A 18 2.901 5.305 0.913 0.00 0.00 C
+ATOM 268 O PRO A 18 3.684 6.256 0.871 0.00 0.00 O
+ATOM 269 CB PRO A 18 3.035 4.190 3.187 0.00 0.00 C
+ATOM 270 CG PRO A 18 4.385 4.655 3.729 0.00 0.00 C
+ATOM 271 CD PRO A 18 5.393 3.949 2.823 0.00 0.00 C
+ATOM 272 HA PRO A 18 2.719 3.181 1.316 0.00 0.00 H
+ATOM 273 1HB PRO A 18 2.274 4.924 3.372 0.00 0.00 H
+ATOM 274 2HB PRO A 18 2.781 3.223 3.618 0.00 0.00 H
+ATOM 275 1HG PRO A 18 4.482 5.721 3.654 0.00 0.00 H
+ATOM 276 2HG PRO A 18 4.518 4.377 4.775 0.00 0.00 H
+ATOM 277 1HD PRO A 18 6.262 4.562 2.682 0.00 0.00 H
+ATOM 278 2HD PRO A 18 5.662 2.983 3.253 0.00 0.00 H
+ATOM 279 N PRO A 19 1.688 5.360 0.336 0.00 0.00 N
+ATOM 280 CA PRO A 19 1.185 6.543 -0.353 0.00 0.00 C
+ATOM 281 C PRO A 19 0.715 7.607 0.655 0.00 0.00 C
+ATOM 282 O PRO A 19 -0.124 7.324 1.513 0.00 0.00 O
+ATOM 283 CB PRO A 19 0.048 6.014 -1.229 0.00 0.00 C
+ATOM 284 CG PRO A 19 -0.519 4.852 -0.412 0.00 0.00 C
+ATOM 285 CD PRO A 19 0.716 4.275 0.272 0.00 0.00 C
+ATOM 286 HA PRO A 19 1.961 6.966 -0.991 0.00 0.00 H
+ATOM 287 1HB PRO A 19 -0.697 6.770 -1.389 0.00 0.00 H
+ATOM 288 2HB PRO A 19 0.463 5.630 -2.162 0.00 0.00 H
+ATOM 289 1HG PRO A 19 -1.232 5.201 0.310 0.00 0.00 H
+ATOM 290 2HG PRO A 19 -1.019 4.114 -1.041 0.00 0.00 H
+ATOM 291 1HD PRO A 19 0.470 3.937 1.260 0.00 0.00 H
+ATOM 292 2HD PRO A 19 1.121 3.461 -0.329 0.00 0.00 H
+ATOM 293 N SER A 20 1.271 8.822 0.549 0.00 0.00 N
+ATOM 294 CA SER A 20 0.852 10.027 1.285 0.00 0.00 C
+ATOM 295 C SER A 20 -0.406 10.657 0.683 0.00 0.00 C
+ATOM 296 O SER A 20 -0.387 10.916 -0.540 0.00 0.00 O
+ATOM 297 CB SER A 20 1.972 11.071 1.284 0.00 0.00 C
+ATOM 298 OG SER A 20 3.120 10.541 1.911 0.00 0.00 O
+ATOM 299 OXT SER A 20 -1.341 10.903 1.473 0.00 0.00 O
+ATOM 300 H SER A 20 1.969 8.961 -0.165 0.00 0.00 H
+ATOM 301 HA SER A 20 0.601 9.760 2.310 0.00 0.00 H
+ATOM 302 1HB SER A 20 2.210 11.338 0.272 0.00 0.00 H
+ATOM 303 2HB SER A 20 1.636 11.959 1.824 0.00 0.00 H
+ATOM 304 HG SER A 20 2.831 10.040 2.676 0.00 0.00 H
+TER 305 SER A 20
+END
--- /dev/null
+SEED=-3059743 n_ene=19 isampl=1 nparmset=1 nq=1 einicheck=1 &
+rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
+nres=22 one_letter
+XNLYIQWLKDGGPSSGRPPPSX
+0
+WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=8 replica read_iset
+NR=1 TEMP= 240.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 260.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 280.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 300.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 320.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 340.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 360.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+NR=1 TEMP= 390.0 FI= 0.00000 0.00000 0.00000 0.00000 0.00000
+KH= 0.0 Q0= 0.0
+nfile_cx=1 rec_start=11 rec_end=200 totraj=8
+1L2Y_remd_MD000
+CUTOFF_UP=8.0 CUTOFF_LOW=4.0 NLEVEL=-2 PDBREF &
+SPLIT_BET=1 NC_FRAC_HEL=0.7 NC_FRAC_BET=0.5 NC_FRAC_PAIR=0.5 NSHIFT_PAIR=3 &
+CONT_PAIR=1 NC_FRAC_PAIR=0.5 RMS_PAIR=0
+1L2Y.pdb
-! DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-! 0 0 1267
- subroutine cinfo
-! include 'COMMON.IOUNITS'
- use IO_UNITS
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 1267'
- write(iout,*)'compiled Thu Apr 20 16:48:13 2017'
- write(iout,*)'compiled by emilial@piasek4'
- write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-124-generic '
- write(iout,*)'OS version:',&
- ' #167-Ubuntu SMP Fri Mar 3 15:25:36 UTC 2017 '
- write(iout,*)'flags:'
- write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
- write(iout,*)'OPT = -mcmodel=medium -O3 -ip -w'
- write(iout,*)'FC= ${INSTALL_DIR}/bin/mpif90'
- write(iout,*)'CC = gcc'
- write(iout,*)'DEB = -g -CA -CB -check pointer #-check uninit'
- write(iout,*)'FFLAGS = -fpp -c ${DEB} #${OPT} #-I. -I./includ...'
- write(iout,*)'FFLAGSE = -fpp -c ${DEB} #${OPT} #-I. -I./inclu...'
- write(iout,*)'FFLAGS2 = -fpp -c -g -CA -CB #-O0'
- write(iout,*)'UNRES_FILE= ../unres'
- write(iout,*)'UNRES_DATA_FILE= ../unres/data'
- write(iout,*)'data = wham_data.o w_compar_data.o w_comm_local.o'
- write(iout,*)'data_unres = names.o io_units.o calc_data.o com...'
- write(iout,*)'objects_unres = xdrf/*.o math.o geometry.o \\'
- write(iout,*)' io_base.o energy.o control.o regularize.o comp...'
- write(iout,*)'objects = conform_compar.o io_database.o io_con...'
- write(iout,*)'GAB: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITEL...'
- write(iout,*)'GAB: EXE_FILE = ../../bin/wham_GAB_F90_EL.exe'
- write(iout,*)'4P: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLITELE...'
- write(iout,*)'4P: EXE_FILE = ../../bin/wham_4P_F90_EL.exe'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DMPI -DLINUX -DUNRES -DSPLI...'
- write(iout,*)'E0LL2Y: EXE_FILE = ../../bin/wham_E0LL2Y_F90_EL...'
- write(iout,*)'++++ End of compile info ++++'
- return
- end
+! CMake generated file cinfo.F90
+ subroutine cinfo
+ use io_units
+ write(iout,*)'++++ Compile info ++++'
+ write(iout,*)'Version 4.1 build 0'
+ write(iout,*)'Compiled Tue Sep 4 12:29:27 CEST 2018'
+ write(iout,*)'Compiled by adasko@piasek4'
+ write(iout,*)'OS name: Linux'
+ write(iout,*)'OS release: Linux-3.2.0-126-generic'
+ write(iout,*)'Fortran Compiler: /opt/intel/Compiler/11.1/046/bin'
+ write(iout,*)' /intel64/ifort'
+ write(iout,*)'MD Force field: GAB'
+ write(iout,*)'CPPFLAGS = PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_'
+ write(iout,*)' THETA -DCRYST_SC -DSCCORPDB -DUNRES -DISNAN -DW'
+ write(iout,*)' AM_RUN -DLINUX -DPGI -DMPI -DAMD64'
+ write(iout,*)'++++ End of compile info ++++'
+ return
+ end
\ No newline at end of file
--- /dev/null
+#!/bin/sh
+export POT=GB
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+WHAM_BIN=/users2/adasko/unres4/unres4/bin/wham_ifort_MPI_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+mpiexec -np $2 $WHAM_BIN
+./wham_check.sh $1
--- /dev/null
+#!/bin/bash
+
+if [ "$1" == "1L2Y_wham" ]; then
+ file=1L2Y_wham.thermal
+else
+ exit 1
+fi
+
+# Check if file exist
+if [ ! -f $file ]; then
+ echo "CRITICAL: out $file do not exist"
+ exit 2
+fi
+
+error=0
+max=`awk '{print $1,$7*1}' $file | sort -n -k 2 | awk 'END{print $1}'`
+echo 'T of max Cv(T) ' $max
+rms=`awk '{if ($1<260) {a=a+$5;n++}}END{print a/n}' $file`
+echo 'average rms for T<260 ' $rms
+
+ if [ `grep differs 1L2Y_wham.out* |wc -l` != "0" ]; then
+ echo 'ERROR: energy differs remarkably from the value read in'
+ echo 'first 10 warnings'
+ grep differs 1L2Y_wham.out*|head -10
+ error=1
+ fi
+
+ if [ `echo "a=$max-316;if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ echo 'ERROR wrong T max of Cv(T) by more than 10 K'
+ error=1
+ fi
+
+ if [ `echo "a=$rms-3.0;if(0>a)a*=-1;a>0.2"|bc -l` != "0" ]; then
+ echo 'ERROR wrong average rms for T<260 by more than 0.2'
+ error=1
+ fi
+
+ if [ "$error" != "0" ];then
+ exit 1
+ fi
+
\ No newline at end of file
--- /dev/null
+#!/bin/sh
+export POT=GB
+export PREFIX=$1
+#-----------------------------------------------------------------------------
+WHAM_BIN=/users2/adasko/unres4/unres4/bin/wham_ifort_MPI_GAB.exe
+#-----------------------------------------------------------------------------
+DD=/users2/adasko/unres4/unres4/PARAM
+export BONDPAR=$DD/bond_AM1.parm
+export THETPAR=$DD/theta_abinitio.parm
+export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
+export TORPAR=$DD/torsion_631Gdp.parm
+export TORDPAR=$DD/torsion_double_631Gdp.parm
+export ELEPAR=$DD/electr_631Gdp.parm
+export SIDEPAR=$DD/scinter_$POT.parm
+export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
+export SCPPAR=$DD/scp.parm
+export SCCORPAR=$DD/sccor_am1_pawel.dat
+export THETPARPDB=$DD/thetaml.5parm
+export ROTPARPDB=$DD/scgauss.parm
+export PATTERN=$DD/patterns.cart
+export CONTFUNC=GB
+export SIDEP=$DD/contact.3.parm
+export SCRATCHDIR=.
+#-----------------------------------------------------------------------------
+echo CTEST_FULL_OUTPUT
+mpiexec -np $2 $WHAM_BIN
+./wham_check.sh $1
projects / unres4.git / commitdiff