X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Freadrtns.F;h=d2ab7c315225f06db509c238e466d81828c5f204;hb=5d59d22a6ccf3230f2cd97c0cf3e4e39c93dce5d;hp=72db42264e1a9b81b412bde5a35001970bcd1a3f;hpb=5b0e27e99ac1e61b8b155f3cc6351fac58c391ca;p=unres.git diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 72db422..d2ab7c3 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -1032,6 +1032,24 @@ C 8/13/98 Set limits to generating the dihedral angles cd print *,'NNT=',NNT,' NCT=',NCT if (itype(1).eq.ntyp1) nnt=2 if (itype(nres).eq.ntyp1) 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 (pdbref) then if(me.eq.king.or..not.out1file) & write (iout,'(a,i3)') 'nsup=',nsup