From c83de86d65ce7135be6cef15e9100d7516e6d9a7 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Mon, 10 Jan 2011 10:12:12 +0100 Subject: [PATCH] fixed zero viscosity energy/log file output with cos_acceleration --- src/kernel/md.c | 3 +++ 1 file changed, 3 insertions(+) diff --git a/src/kernel/md.c b/src/kernel/md.c index 5a73798199..dde06c1b46 100644 --- a/src/kernel/md.c +++ b/src/kernel/md.c @@ -456,6 +456,9 @@ static void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, state->x,state->v,vcm); inc_nrnb(nrnb,eNR_STOPCM,mdatoms->homenr); } + + /* Calculate the amplitude of the cosine velocity profile */ + ekind->cosacc.vcos = ekind->cosacc.mvcos/mdatoms->tmass; } if (bTemp) -- 2.11.4.GIT