From e0fb5cf6af831ac890b78142dd301071be927359 Mon Sep 17 00:00:00 2001 From: Michael Shirts Date: Thu, 17 Dec 2009 10:36:22 -0500 Subject: [PATCH] added back in nosehoover_xi to tpr to avoid incompatibilities. --- src/gmxlib/tpxio.c | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/gmxlib/tpxio.c b/src/gmxlib/tpxio.c index 13d5ba6a0e..1aae3d9e34 100644 --- a/src/gmxlib/tpxio.c +++ b/src/gmxlib/tpxio.c @@ -1974,7 +1974,8 @@ static int do_tpx(int fp,bool bRead, if (state->ngtc > 0 && file_version >= 28) { real *dumv; - /*ndo_double(state->nosehoover_xi,state->ngtc,bDum);*/ + ndo_double(state->nosehoover_xi,state->ngtc,bDum); /* keeping this the same for now, to avoid compatibility issues + Exact continuation is not guaranteed!x */ /*ndo_double(state->nosehoover_vxi,state->ngtc,bDum);*/ /*ndo_double(state->therm_integral,state->ngtc,bDum);*/ snew(dumv,state->ngtc); -- 2.11.4.GIT