From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Wed, 4 Oct 2017 18:01:02 +0000 (+0200)
Subject: xdrf2pdb-m MREMD no uconst_back
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=2e4664425cf99771a8d398073b3c546df52e111b;p=unres.git

xdrf2pdb-m MREMD no uconst_back
---

diff --git a/source/xdrfpdb/src-M/xdrf2pdb-m.F b/source/xdrfpdb/src-M/xdrf2pdb-m.F
index ec14da2..d60a016 100644
--- a/source/xdrfpdb/src-M/xdrf2pdb-m.F
+++ b/source/xdrfpdb/src-M/xdrf2pdb-m.F
@@ -97,9 +97,9 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
        kk = kk + 1
        call xdrffloat(ixdrf, potE, iret)
        call xdrffloat(ixdrf, uconst, iret)
-#ifdef NEWUNRES
-       call xdrffloat(ixdrf, uconst_back, iret)
-#endif
+c#ifdef NEWUNRES
+c       call xdrffloat(ixdrf, uconst_back, iret)
+c#endif
        call xdrffloat(ixdrf, t_bath, iret)
        call xdrfint(ixdrf, nss, iret) 
        do j=1,nss
@@ -107,11 +107,12 @@ c      print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
         call xdrfint(ixdrf, jhpb(j), iret)
        enddo
        call xdrfint(ixdrf, nfrag, iret)
+       call xdrfint(ixdrf, iset, iret)
        do i=1,nfrag
         call xdrffloat(ixdrf, qfrag(i), iret)
        enddo
        prec=10000.0
-
+c       print *,'nss=',nss,'nfrag=',nfrag,'iset=',iset
        isize=0
        call xdrf3dfcoord(ixdrf, coord, isize, prec, iret)