X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fstochfric.F;h=eac09bf57a5fe2c008575361377d3f0bb69c6b76;hb=e22a1f0e211043433e4f7c83d5605fa0edddabc9;hp=85c171f0d026c85d47dfaaf1ed226fdeae9bdb03;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD/stochfric.F b/source/unres/src_MD/stochfric.F index 85c171f..eac09bf 100644 --- a/source/unres/src_MD/stochfric.F +++ b/source/unres/src_MD/stochfric.F @@ -223,7 +223,7 @@ c Compute the stochastic forces acting on virtual-bond vectors. do j=1,3 ff(j)=ff(j)+force(j,i) enddo - if (itype(i+1).ne.21) then + if (itype(i+1).ne.ntyp1) then do j=1,3 stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1) ff(j)=ff(j)+force(j,i+nres+1) @@ -369,7 +369,7 @@ c Load the friction coefficients corresponding to side chains ind=ind+1 ii = ind+m iti=itype(i) - gamvec(ii)=gamsc(iti) + gamvec(ii)=gamsc(iabs(iti)) enddo if (surfarea) call sdarea(gamvec) c if (lprn) then @@ -556,7 +556,7 @@ c include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.NAMES' - double precision radius(maxres2),gamvec(maxres6) + double precision radius(maxres2),gamvec(maxres2) parameter (twosix=1.122462048309372981d0) logical lprn /.false./ c