out-of-bounds stdfsc from Adam
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 25 Jul 2018 08:14:26 +0000 (10:14 +0200)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Wed, 25 Jul 2018 08:14:26 +0000 (10:14 +0200)
source/unres/src_MD-M/MD.F
source/unres/src_MD-M/MD_A-MTS.F

index 0f12f9b..1a0f8bc 100644 (file)
@@ -1631,7 +1631,8 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(iabs(itype(i))))
+         if (itype(i).ne.ntyp1)  
+     &     stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif
 c Open the pdb file for snapshotshots
index d75964a..90c32cf 100644 (file)
@@ -1489,7 +1489,7 @@ c if the friction coefficients do not depend on surface area
           stdforcp(i)=stdfp*dsqrt(gamp)
         enddo
         do i=nnt,nct
-          stdforcsc(i)=stdfsc(iabs(itype(i)))
+          if (itype(i).ne.ntyp1) stdforcsc(i)=stdfsc(iabs(itype(i)))
      &                *dsqrt(gamsc(iabs(itype(i))))
         enddo
       endif