X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2Fff_e0g%2F1p1d_apart_dconstr.inp;fp=examples%2Funres%2FMD%2Fff_e0g%2F1p1d_apart_dconstr.inp;h=0000000000000000000000000000000000000000;hp=ae6896b22a4e553e42a43fbaf2d87f07cf6002cd;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/ff_e0g/1p1d_apart_dconstr.inp b/examples/unres/MD/ff_e0g/1p1d_apart_dconstr.inp deleted file mode 100644 index ae6896b..0000000 --- a/examples/unres/MD/ff_e0g/1p1d_apart_dconstr.inp +++ /dev/null @@ -1,124 +0,0 @@ -1P1D -SEED=-3059743 MD pdbref refstr rescale_mode=2 CONSTR_DIST out1file -nstep=1000000 ntwe=1000 ntwx=1000 lang=0 tbf t_bath=300 tau_bath=1.0 dt=0.10 & -reset_moment=1000 reset_vel=0 damax=4.0 restart -WLONG=1.70905 WSCP=2.18310 WELEC=1.06684 WBOND=1.00000 WANG=1.17536 & -WSCLOC=0.22070 WTOR=2.65798 WTORD=2.00646 WCORRH=0.23541 WCORR5=0.00000 & -WCORR6=0.00000 WEL_LOC=0.42789 WTURN3=1.68126 WTURN4=0.75080 WTURN6=0.00000 & -WVDWPP=0.27044 WHPB=1.00000 WSCP14=0.00000 & -CUTOFF=7.00000 WCORR4=0.00000 -1P1D.pdb -198 - D GLN VAL VAL HIS THR GLU THR THR GLU VAL VAL LEU THR ALA ASP PRO VAL THR GLY - PHE GLY ILE GLN LEU GLN GLY SER VAL PHE ALA THR GLU THR LEU SER SER PRO PRO LEU - ILE SER TYR ILE GLU ALA ASP SER PRO ALA GLU ARG CYS GLY VAL LEU GLN ILE GLY ASP - ARG VAL MET ALA ILE ASN GLY ILE PRO THR GLU ASP SER THR PHE GLU GLU ALA ASN GLN - LEU LEU ARG ASP SER SER ILE THR SER LYS VAL THR LEU GLU ILE GLU PHE ASP VAL ALA - GLU SER VAL ILE PRO SER SER GLY THR PHE HIS VAL LYS LEU PRO LYS LYS HIS SER VAL - GLU LEU GLY ILE THR ILE SER SER PRO SER SER ARG LYS PRO GLY ASP PRO LEU VAL ILE - SER ASP ILE LYS LYS GLY SER VAL ALA HIS ARG THR GLY THR LEU GLU LEU GLY ASP LYS - LEU LEU ALA ILE ASP ASN ILE ARG LEU ASP SER CYS SER MET GLU ASP ALA VAL GLN ILE - LEU GLN GLN CYS GLU ASP LEU VAL LYS LEU LYS ILE ARG LYS ASP GLU ASP D -0 -0 -NFRAG=2 IFRAG=2 97 108 196 WFRAG=100.0 100.0 - 129.6568 129.6444 137.5520 117.1093 107.9672 136.5787 131.9364 144.3145 - 135.0413 132.2254 120.0753 120.0160 132.2990 123.1288 127.2544 90.3264 - 106.9596 106.3108 109.0170 119.2998 93.5536 128.3747 117.2717 125.7130 - 128.6132 107.4968 112.6660 98.1677 86.8253 103.3136 131.9482 110.6047 - 121.3771 117.5469 85.9758 112.6706 100.3413 113.8285 130.6594 114.7789 - 97.9158 139.8450 128.9534 134.2247 110.9194 97.5839 131.6059 85.3261 - 96.0943 90.4082 92.1683 90.9834 106.3645 121.2547 125.9033 135.4849 - 102.3437 106.8781 103.4945 92.3523 111.6892 99.4625 138.3845 120.8086 - 88.9609 95.7938 116.0989 126.3281 114.7619 89.1929 94.7054 145.9347 - 119.0319 92.1492 91.7804 89.8203 89.3956 88.9972 90.1609 92.3798 - 96.4915 83.4545 95.4264 94.9776 100.7735 92.7410 92.5139 86.1550 - 139.8896 131.7567 123.3791 140.3845 127.2510 137.8179 129.0482 145.1932 - 125.6500 110.7895 140.5229 89.9544 121.0412 126.6231 118.6139 132.8890 - 108.1886 114.2358 93.8845 122.3475 118.8504 121.7687 113.9979 106.4292 - 123.4002 105.1699 125.6739 139.3021 102.4976 114.8125 130.6238 105.0768 - 103.2466 94.9321 114.6059 122.2043 131.6620 139.8919 128.1820 97.4708 - 137.1324 95.2686 103.7363 139.6143 109.6138 102.1524 99.4105 122.1518 - 116.9303 132.6288 122.1162 103.0316 143.1600 127.5839 122.8425 125.5460 - 92.6847 119.7737 89.2970 98.8485 91.1638 90.7692 86.5696 94.5722 - 108.3835 95.6775 121.5901 109.6229 99.5422 135.8250 137.3578 137.3275 - 108.5785 134.6590 119.9430 93.0908 107.3783 127.2656 128.7506 83.7107 - 84.6057 89.3574 116.0918 125.9349 88.0840 87.3487 91.5235 86.8836 - 89.1719 95.4253 91.2313 90.4834 97.6238 86.7694 90.5966 92.1294 - 107.8348 127.5196 118.3721 110.7138 113.3371 106.5129 126.4843 123.7225 - 128.4857 119.6119 121.4956 121.3561 - -179.9168 171.7072 -145.5322 -142.1808 169.8758 -137.8939 171.0548 -100.2872 - -156.0855 -148.4444 -175.0790 -173.2179 -115.9152 -145.3110 -125.8262 49.8186 - -15.7338 -139.0213 8.6274 -158.5687 118.0544 -158.4552 -164.2185 -154.2207 - -122.9190 -42.1105 -163.6631 55.8843 -170.3987 107.1784 -15.2057 -15.8474 - -110.5748 173.9703 44.5403 147.2429 39.0423 149.0626 -123.1444 178.4750 - 4.5701 -153.1366 -106.9541 -110.4647 14.7738 122.7056 -120.2769 86.1932 - 22.6011 53.0070 92.5991 -93.8358 18.0576 143.9795 172.0402 -80.8939 - 31.1424 -169.8653 -148.8500 -172.1048 179.1865 16.6086 -156.1241 -23.3496 - -48.2160 120.4908 -128.2524 -174.5265 50.9983 59.5133 21.9386 -43.0438 - -136.4229 67.3014 54.1492 51.4990 53.7745 53.8301 56.8688 44.3038 - 49.4439 35.7849 108.2580 71.5772 105.3069 27.6198 -116.1053 73.5884 - -167.4040 -156.2748 165.2579 -127.9725 -174.7981 -142.0338 180.0000 180.0000 - 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000 180.0000 - 180.0000 180.0000 180.0000 -168.3118 -153.1605 177.7273 -170.4187 -176.8355 - -116.2262 -155.6064 -163.3768 -84.4008 -36.2569 146.1407 -79.8760 162.3609 - -148.3794 150.3253 -162.2453 -159.2458 175.5511 -139.4580 -154.5819 -33.1573 - -138.3724 90.3969 60.0075 -96.2879 32.4286 -169.7993 -148.2546 -108.1644 - -157.4247 -132.5732 177.6152 -19.0471 -148.4668 -138.8378 -112.7189 35.4312 - 96.1535 -112.2717 82.2656 17.5596 75.2800 63.4937 -142.2488 89.4748 - 95.9685 -178.1717 -111.7963 40.4808 108.4127 -127.3499 -148.6317 178.5747 - 24.3483 -161.6886 -48.9820 -24.3109 78.4995 -135.5845 -142.2325 105.9058 - 59.9506 -121.5172 121.7481 -162.6910 58.1435 58.1262 51.8749 55.1078 - 45.5752 40.4146 49.0183 39.5382 54.4849 73.6864 159.7904 43.8483 - 0.1944 -160.8756 -152.1350 -162.5128 -165.9226 -176.6031 -120.4527 -163.5416 - 145.4067 -155.7652 -179.9040 - 112.4623 153.4110 164.8113 158.4867 154.9746 175.2266 154.0851 125.1753 - 106.6997 165.4702 151.9097 166.1628 160.0230 155.9927 166.4471 95.0328 - 139.1387 129.5820 0.0000 147.5129 0.0000 162.3600 160.5348 168.2691 - 166.5928 0.0000 125.8385 135.9489 74.2121 137.9308 138.6123 117.5885 - 98.8119 119.9746 136.5663 151.5363 95.4262 111.2897 133.5470 166.6960 - 154.6827 137.8567 156.8415 153.7087 158.4983 155.7448 136.7002 103.3181 - 126.7098 141.0540 110.3003 105.5012 0.0000 144.3957 163.8077 162.8153 - 170.7997 0.0000 161.3921 175.4280 148.7505 142.5053 155.1538 164.4860 - 149.7013 0.0000 164.8349 108.9304 108.2392 145.8150 174.3837 142.5247 - 163.8778 90.8744 143.4810 108.3535 128.1284 154.0905 146.6153 135.4621 - 154.4613 129.5191 154.8788 168.1694 130.5663 127.8731 126.9133 136.9898 - 162.8345 168.6657 163.6825 128.7115 164.9224 141.2683 164.6211 97.8811 - 170.8247 154.4959 112.9777 101.5150 152.0950 167.7061 144.8078 102.3091 - 150.4586 128.1821 0.0000 167.5162 150.6497 152.2697 166.7933 160.2559 - 171.5551 116.5623 153.5441 85.6284 138.1186 142.9868 166.0467 151.8382 - 154.3778 0.0000 165.5064 172.4258 161.1830 127.0711 137.2784 86.4681 - 161.1591 154.1979 114.7400 112.2634 116.9247 0.0000 174.7855 122.2390 - 148.4539 172.5333 160.7906 144.9131 166.3909 152.7027 130.3596 175.6140 - 0.0000 149.5424 125.9934 122.6553 150.2449 133.0276 121.2744 0.0000 - 115.0869 160.7152 170.1010 162.4646 0.0000 172.2549 160.6749 164.9626 - 108.7018 157.9593 166.1484 119.8148 159.5732 173.0236 154.9556 147.2046 - 160.3060 133.6982 135.5979 156.7815 110.8792 173.1952 156.5483 127.5620 - 142.3728 126.1087 132.5366 112.4002 138.8484 121.9898 127.0478 126.8042 - 137.6410 151.9819 148.7937 172.9467 168.1850 173.0840 164.4467 152.6852 - 150.7814 158.8961 153.5685 69.0621 - 67.7618 -115.4814 -78.9283 29.2559 -112.3642 -29.1582 -103.2188 -67.3628 - -95.7575 -124.3602 -59.3461 156.8791 -100.5177 -77.8194 31.3251 -111.2296 - -84.9672 -83.6809 0.0000 174.3830 0.0000 -98.7421 168.8138 22.9994 - -30.4194 0.0000 -81.0948 -73.9091 -81.5599 -106.7293 -93.6728 -105.5910 - -95.3200 -109.2752 -89.2763 -146.0631 -109.0631 -120.4012 -100.2791 -86.5016 - -84.4441 -20.8582 -104.6252 -33.1762 -84.9292 -85.4549 -100.3862 -123.1997 - -72.0422 -116.3780 -155.2664 -70.1072 0.0000 -91.8587 92.2570 124.5443 - -171.8775 0.0000 10.1254 119.6267 -101.9329 -31.6572 -88.7886 -143.5560 - -136.8069 0.0000 -98.4976 -112.5622 -94.1823 -104.9736 -5.7661 -98.4019 - -69.8989 -58.6839 -89.0063 -65.5840 -74.6656 -107.2631 -117.5635 -108.8940 - -80.7777 -106.6184 -167.0808 -108.6342 -128.2031 -92.1135 -91.2378 -87.1230 - -58.3380 -106.5822 -125.3389 -101.1671 -138.7472 -94.5148 -20.5569 -99.2518 - 151.2667 -120.9336 -84.5114 -100.1333 -74.7818 -115.2542 -73.0317 -107.6290 - -87.6782 -128.2519 0.0000 -138.1861 25.7759 171.9670 -133.8098 -150.8235 - 148.6959 -130.5517 11.9306 -87.4455 -117.9366 -148.2493 -51.6621 -44.0075 - -82.2048 0.0000 -107.6988 -80.0741 -94.4689 -94.7334 -78.4347 -101.0373 - -140.7658 -145.0991 -70.7688 -81.5000 -128.3629 0.0000 45.0328 -129.1703 - 2.9156 -87.0041 -98.3022 -110.6639 -39.5801 -135.5094 -10.4558 53.0467 - 0.0000 -106.9368 -93.5949 -69.8327 -17.1980 -169.2666 -65.4010 0.0000 - -96.6709 -157.7382 -146.8708 -158.3059 0.0000 -129.6809 172.3296 -125.4745 - -64.3502 -88.7982 -141.7886 -56.1859 -93.6087 54.6076 176.5793 -144.2890 - -86.3836 -108.4922 -139.5724 -149.3283 -56.5306 -78.1887 -68.2135 -75.5523 - -81.9324 -139.7062 -96.2820 -62.2432 -95.3887 -37.1139 -88.9931 -112.8599 - -126.9640 -56.5930 -57.8775 20.6199 163.7276 74.5060 -120.9853 97.7119 - 19.4482 175.9226 -113.0756 -60.7580