From 7ec6eb4cb443e031f1a65d900be8c1f4bccd536f Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 15 Jun 2016 14:34:41 +0200
Subject: [PATCH] Fix on -hrex with NPT
With -hrex, there was a term missing in the acceptance. This
is fixed now.
---
patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp | 8 +++++---
1 file changed, 5 insertions(+), 3 deletions(-)
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
index 63eac8236..e799bc669 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
@@ -895,6 +895,11 @@ static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int
{
fprintf(fplog, "Repl %d <-> %d dE_term = %10.3e (kT)\n", a, b, delta);
}
+
+/* this is necessary because with plumed HREX the energy contribution is
+ already taken into account */
+ if(plumed_hrex) delta=0.0;
+
if (re->bNPT)
{
/* revist the calculation for 5.0. Might be some improvements. */
@@ -1117,9 +1122,6 @@ test_for_replica_exchange(FILE *fplog,
if (i % 2 == m)
{
delta = calc_delta(fplog, bPrint, re, a, b, a, b);
-/* this is necessary because with plumed HREX the energy contribution is
- already taken into account */
- if(plumed_hrex) delta=0.0;
/* PLUMED */
if(plumedswitch){
--
GitLab