X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=c15396a61cafcfd19be825580260da36177f309d;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=25a4bc0e352e0c428d70eaf6048ccf4d236605e5;hpb=3dad03d6cf13c486395188f78daff2121cf8391c;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 25a4bc0..c15396a 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)