X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=72db42264e1a9b81b412bde5a35001970bcd1a3f;hb=5b0e27e99ac1e61b8b155f3cc6351fac58c391ca;hp=d784218478fdffaed78666fec4593394f41d71cb;hpb=664d495e70d14eed4e97f7b8efd2e107dee2fd4e;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index d784218..72db422 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -965,9 +965,9 @@ c print *,nres c print '(20i4)',(itype(i),i=1,nres) do i=1,nres #ifdef PROCOR - if (itype(i).eq.21 .or. itype(i+1).eq.21) then + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then #else - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then #endif itel(i)=0 #ifdef PROCOR @@ -1030,26 +1030,8 @@ C 8/13/98 Set limits to generating the dihedral angles #endif nct=nres cd print *,'NNT=',NNT,' NCT=',NCT - if (itype(1).eq.21) nnt=2 - if (itype(nres).eq.21) nct=nct-1 - -C Juyong:READ init_vars -C Initialize variables! -C Juyong:READ read_info -C READ fragment information!! -C both routines should be in dfa.F file!! - - if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and. - & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then - call init_dfa_vars - print*, 'init_dfa_vars finished!' - call read_dfa_info - print*, 'read_dfa_info finished!' - endif -C -C - - + if (itype(1).eq.ntyp1) nnt=2 + if (itype(nres).eq.ntyp1) nct=nct-1 if (pdbref) then if(me.eq.king.or..not.out1file) & write (iout,'(a,i3)') 'nsup=',nsup