From 2e4664425cf99771a8d398073b3c546df52e111b Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 4 Oct 2017 20:01:02 +0200 Subject: [PATCH] xdrf2pdb-m MREMD no uconst_back --- source/xdrfpdb/src-M/xdrf2pdb-m.F | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) 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) -- 1.7.9.5