X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=28b4385f1459ce9596f3f05039ee87ed8a5d04cd;hb=62e5c36dfb2d05728ddba047bae10c9cf3287e38;hp=84e228456929e1ba0a831d4cfeb3b863c17bcd55;hpb=0b2de74525356cd5914cfe29e6c6d7700c95d996;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 84e2284..28b4385 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -620,6 +620,9 @@ cc maxinter is maximum interaction sites read (isccor,*,end=119,err=119) &nterm_sccor(i,j),nlor_sccor(i,j) v0ijsccor=0.0d0 + v0ijsccor1=0.0d0 + v0ijsccor2=0.0d0 + v0ijsccor3=0.0d0 si=-1.0d0 nterm_sccor(-i,j)=nterm_sccor(i,j) nterm_sccor(-i,-j)=nterm_sccor(i,j) @@ -660,6 +663,9 @@ cc maxinter is maximum interaction sites endif endif v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) + v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) + v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) si=-si enddo do k=1,nlor_sccor(i,j) @@ -668,7 +674,10 @@ 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 + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 enddo enddo enddo