X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=4c1e4b9e9e3c85cab3805336973d714b432d05df;hb=cc6bfed2a73175fb7329acdd60f3d89d9f25afbb;hp=47850c2e392e350aa5985702faf08331f9723054;hpb=09c59d93e015e59ab76abe27b9ab0795a64ae803;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 47850c2..4c1e4b9 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -930,8 +930,8 @@ C Assign initial virtual bond lengths vbld_inv(i)=vblinv enddo do i=2,nres-1 - vbld(i+nres)=dsc(itype(i)) - vbld_inv(i+nres)=dsc_inv(itype(i)) + vbld(i+nres)=dsc(iabs(itype(i))) + vbld_inv(i+nres)=dsc_inv(iabs(itype(i))) c write (iout,*) "i",i," itype",itype(i), c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres) enddo @@ -1151,6 +1151,7 @@ C initial geometry. enddo do i=2,nres-1 omeg(i)=-120d0*deg2rad + if (itype(i).le.0) omeg(i)=-omeg(i) enddo else if(me.eq.king.or..not.out1file)