changes in parameters set due to large accelatetions...

diff --git a/PARAM/scparm.adam_30_10_2013 b/PARAM/scparm.adam_30_10_2013
index 2c3a774..bc11a3a 100644 (file)
--- a/PARAM/scparm.adam_30_10_2013
+++ b/PARAM/scparm.adam_30_10_2013
@@ -132,7 +132,7 @@
 0.000560 6.950 -0.138 -0.017 -0.998 -0.047    2.7000    1.6200    2.1200   13.7000  3.320  5.980  0.060  0.020 1 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 0.00 0.0000 0.000000 0.29 2.29   0.00   0.00  0.00  0.75  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Gly 
 0.003760 5.730 -0.054  0.189 -0.998  0.123    0.2500   13.0500   11.2200    4.5000  3.490  6.880  0.080  0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 3.180000 3.05 3.82   1.69   1.18  0.00  0.10  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Thr 
 0.000090 7.650 -0.019  0.123 -0.998  0.039    0.3400   12.4100   10.9500    4.5000  3.290  6.180  0.100  0.100 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.810000 2.25 3.47   0.00   0.97  0.00  0.75  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Ser 
-0.002110 5.890 -0.026  0.246 -0.998  0.156    0.2200   12.4800   11.4700    4.5000  3.520  6.610  0.030  0.100 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 4.070000 3.04 4.03   0.10   1.00  0.00  0.32  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Gln 
+0.002110 5.890 -0.026  0.246 -0.998  0.156    0.2200   12.4800   11.4700    4.5000  3.520  6.610  0.030  0.100 1 0.00 0.00 0.00 0.00 0.25 0.00 0.30 0.00 0.50 0.00 0.0100 4.070000 3.04 4.03   0.10   1.00  0.00  0.32  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Gln !dhead divided by half 
 0.002910 5.530  0.030  0.199 -0.998  0.091    0.2300   12.0100   11.1100    4.5000  3.290  6.180  0.120  0.160 1 0.00 0.00 0.00 0.00 0.50 0.00 0.60 0.00 0.50 0.00 0.0100 2.900000 2.05 3.03   0.16   1.08  0.00  0.35  0.00   0.0000   0.0000   0.0000   0.0000  0.000  0.000 1.00 Asp Asn 
 0.917580 3.967  0.083  0.059  0.992  0.395    2.3800    0.9900    1.6900   13.7000  3.500  6.300  0.480 -0.090 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.60 0.0001 4.990000 4.37 0.68   0.00   0.00  0.00  0.04  0.64  79.7000  51.2000  34.5000   4.6000  0.610  0.690 1.00 Asp Glu 
 0.000002 5.549 -0.279 -0.279 -0.990 -0.990    0.0300 -156.3600   15.7600   13.0000  4.440  4.440  0.070  0.070 1 0.00 0.00 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.50 0.0009 5.000000 0.34 0.34   0.00   0.00  0.00  0.94  0.94  13.2341  -1.0427   0.0983  33.2754  9.290  0.000 1.00 Asp Asp 

diff --git a/source/unres/MD.F90 b/source/unres/MD.F90
index 23e7bfa..0acdaf7 100644 (file)
--- a/source/unres/MD.F90
+++ b/source/unres/MD.F90
@@ -1203,7 +1203,7 @@
         call zerograd
         call etotal(potEcomp)
 ! AL 4/17/17: Reduce the steps if NaNs occurred.
-        if (potEcomp(0).gt.0.99e20 .or. isnan(potEcomp(0)).gt.0) then
+        if (potEcomp(0).gt.0.99e18 .or. isnan(potEcomp(0)).gt.0) then
           d_time=d_time/2
           cycle
         endif

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index a31dead..5907752 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2790,7 +2790,7 @@ c        ee(2,1,i)=ee(1,2,i)
          sigeps=dsign(1.0D0,epsij)
          epsij=dabs(epsij)
          aa_aq(i,j)=epsij*rrij*rrij
-          print *,"ADASKO",epsij,rrij,expon
+!          print *,"ADASKO",epsij,rrij,expon
          bb_aq(i,j)=-sigeps*epsij*rrij
          aa_aq(j,i)=aa_aq(i,j)
          bb_aq(j,i)=bb_aq(i,j)