X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Flagrangian_lesyng.F;h=8a9163a4f4a4ba48c07ddb315ab270336eb8738b;hb=f6eb5c2d70287339a62fc51fadfbce56be74c40a;hp=eb08eb79ff9a3772d52e3e164359c810a4ae3a2f;hpb=1ec63117ee44a3e787d12afd971025ec11340b1f;p=unres.git diff --git a/source/unres/src_MD/lagrangian_lesyng.F b/source/unres/src_MD/lagrangian_lesyng.F index eb08eb7..8a9163a 100644 --- a/source/unres/src_MD/lagrangian_lesyng.F +++ b/source/unres/src_MD/lagrangian_lesyng.F @@ -217,7 +217,7 @@ c Diagonal elements of the dX part of A and the respective friction coefficient do i=nnt,nct ind=ind+1 ii = ind+m - iti=iabs(itype(i)) + iti=itype(i) massvec(ii)=msc(iti) if (iti.ne.10) then ind1=ind1+1 @@ -230,7 +230,7 @@ c Off-diagonal elements of the dX part of A ind=0 k=nct-nnt do i=nnt,nct - iti=iabs(itype(i)) + iti=itype(i) ind=ind+1 do j=nnt,i ii = ind