From 4329b121319426e3bbb030d3ca79c3a8051bd310 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 7 May 2018 10:07:10 +0200
Subject: [PATCH] Fixes #227
Thanks @hanatok!
---
patches/namd-2.8.config | 20 ++++++++++++++++----
patches/namd-2.9.config | 20 ++++++++++++++++----
2 files changed, 32 insertions(+), 8 deletions(-)
diff --git a/patches/namd-2.8.config b/patches/namd-2.8.config
index f8c5843e4..e36c9fb19 100644
--- a/patches/namd-2.8.config
+++ b/patches/namd-2.8.config
@@ -6,10 +6,22 @@ function plumed_preliminary_test(){
}
function plumed_patch_info(){
- echo "\bug NAMD does not currently take into account virial contributions"
- echo "from PLUMED. Please use constant volume simulations only"
- echo ""
- echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
+cat << EOF
+
+To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file
+(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it:
+
+plumed on
+plumed plumed.dat
+
+The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file.
+
+\bug NAMD does not currently take into account virial contributions
+from PLUMED. Please use constant volume simulations only.
+
+For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/
+
+EOF
}
plumed_ignore_mpi=yes
diff --git a/patches/namd-2.9.config b/patches/namd-2.9.config
index c28378451..5086c0577 100644
--- a/patches/namd-2.9.config
+++ b/patches/namd-2.9.config
@@ -6,10 +6,22 @@ function plumed_preliminary_test(){
}
function plumed_patch_info(){
- echo "\bug NAMD does not currently take into account virial contributions"
- echo "from PLUMED. Please use constant volume simulations only"
- echo ""
- echo "For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/"
+cat << EOF
+
+To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file
+(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it:
+
+plumed on
+plumed plumed.dat
+
+The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file.
+
+\bug NAMD does not currently take into account virial contributions
+from PLUMED. Please use constant volume simulations only.
+
+For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/
+
+EOF
}
plumed_ignore_mpi=yes
--
GitLab