From f4b20faa17be74b01cb606778bc9e5839c01f340 Mon Sep 17 00:00:00 2001 From: Giovanni Bussi <giovanni.bussi@gmail.com> Date: Wed, 9 Apr 2014 12:40:21 +0200 Subject: [PATCH] Added a few extra warnings --- user-doc/tutorials/hrex.txt | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/user-doc/tutorials/hrex.txt b/user-doc/tutorials/hrex.txt index cb6d4d011..de5880e9c 100644 --- a/user-doc/tutorials/hrex.txt +++ b/user-doc/tutorials/hrex.txt @@ -126,7 +126,9 @@ Suggested checks: Warnings: - Topologies should have the same number of atoms, same masses and same constraint topology -- Choose neighbor list update that divides replex +- Acceptance is not computed correctly if rcoulomb!=rvdw. +- Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs + GROMACS is going to change nstlist automatically, be sure that it still divides replex. - Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty plumed.dat file. - It should work correctly if replicas have different force-field, temperature, lambda, pressure, -- GitLab