From 540f3f43505e22c6160d2e46981b7dcbf3e9f021 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Tue, 2 Dec 2014 10:41:21 +0100 Subject: [PATCH] Added PBC note to comm-mode=angular warning Change-Id: Id397d51c05512427414aa7decea55fed83ff42ac --- src/gromacs/gmxpreprocess/readir.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c index 3319882e7f..21ffe30216 100644 --- a/src/gromacs/gmxpreprocess/readir.c +++ b/src/gromacs/gmxpreprocess/readir.c @@ -915,7 +915,7 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts, CHECK(ir->bPeriodicMols); if (ir->ePBC != epbcNONE) { - warning(wi, "Removing the rotation around the center of mass in a periodic system (this is not a problem when you have only one molecule)."); + warning(wi, "Removing the rotation around the center of mass in a periodic system, this can lead to artifacts. Only use this on a single (cluster of) molecules. This cluster should not cross periodic boundaries."); } } } -- 2.22.0