X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=47850c2e392e350aa5985702faf08331f9723054;hb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;hp=7050daba80ec0d3782924d38d3c8ef2588303cc2;hpb=1ec63117ee44a3e787d12afd971025ec11340b1f;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 7050dab..47850c2 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(iabs(itype(i))) - vbld_inv(i+nres)=dsc_inv(iabs(itype(i))) + vbld(i+nres)=dsc(itype(i)) + vbld_inv(i+nres)=dsc_inv(itype(i)) c write (iout,*) "i",i," itype",itype(i), c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres) enddo @@ -946,9 +946,9 @@ c print '(20i4)',(itype(i),i=1,nres) #endif itel(i)=0 #ifdef PROCOR - else if (iabs(itype(i+1)).ne.20) then + else if (itype(i+1).ne.20) then #else - else if (iabs(itype(i)).ne.20) then + else if (itype(i).ne.20) then #endif itel(i)=1 else @@ -1151,7 +1151,6 @@ 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)