X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=64203a2d5b30423f61852e3e7bb91743cf49a369;hb=011527c812bc7565286683042533a07bc550e130;hp=4dd6b0a1c206c5f7dc5fbbdb7ac25bf8c3826c32;hpb=3509d76c6e5552809caea3484f5889a2e51a011a;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 4dd6b0a..64203a2 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -397,6 +397,7 @@ C Read torsional parameters C read (itorp,*,end=113,err=113) ntortyp read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) + itortyp(ntyp1)=ntortyp+1 c write (iout,*) 'ntortyp',ntortyp do i=1,ntortyp do j=1,ntortyp @@ -609,7 +610,7 @@ cc maxinter is maximum interaction sites v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) enddo - v0sccor(i,j)=v0ijsccor + v0sccor(l,i,j)=v0ijsccor enddo enddo enddo @@ -704,8 +705,9 @@ c ee(2,1,i)=0.0d0 c ee(1,2,i)=0.0d0 c ee(2,1,i)=ee(1,2,i) enddo +C write(iout,*) "parm", B1(1,nloctyp+1),B1(2,nloctyp+1) if (lprint) then - do i=1,nloctyp + do i=1,nloctyp+1 write (iout,*) 'Type',i write (iout,*) 'B1' write(iout,*) B1(1,i),B1(2,i)