From cd41feabe8eafc90dd9c4e3d4f509ce988fc7949 Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Sat, 28 Sep 2013 13:52:47 +0200 Subject: [PATCH] Fixes bug in processing virtual_sitesn in grompp. Fixes #1343 Change-Id: Ia1d39199a12292ef86d086a6c1bb5f1a0bdb5d35 --- src/gromacs/gmxpreprocess/topio.c | 2 +- src/gromacs/gmxpreprocess/vsite_parm.h | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/gromacs/gmxpreprocess/topio.c b/src/gromacs/gmxpreprocess/topio.c index 9023b513be..263e4c4775 100644 --- a/src/gromacs/gmxpreprocess/topio.c +++ b/src/gromacs/gmxpreprocess/topio.c @@ -918,7 +918,7 @@ static char **read_topol(const char *infile, const char *outfile, break; case d_vsitesn: - push_vsitesn(d, plist, &(mi0->atoms), pline, wi); + push_vsitesn(d, mi0->plist, &(mi0->atoms), pline, wi); break; case d_exclusions: assert(block2); diff --git a/src/gromacs/gmxpreprocess/vsite_parm.h b/src/gromacs/gmxpreprocess/vsite_parm.h index d8a4af5968..6a816a59ea 100644 --- a/src/gromacs/gmxpreprocess/vsite_parm.h +++ b/src/gromacs/gmxpreprocess/vsite_parm.h @@ -42,7 +42,7 @@ extern int set_vsites(gmx_bool bVerbose, t_atoms *atoms, gpp_atomtype_t atype, t_params plist[]); -/* set parameters for vritual sites, return number of virtual sites */ +/* set parameters for virtual sites, return number of virtual sites */ extern void set_vsites_ptype(gmx_bool bVerbose, gmx_moltype_t *molt); /* set ptype to VSite for virtual sites */ -- 2.22.0