From e1accf0fe2abd43f1be2bded217266712fe64533 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 16 Dec 2013 20:03:52 +0100
Subject: [PATCH] Added warning for namd and virial
---
patches/namd-2.8.config | 3 ++-
patches/namd-2.9.config | 13 +++++++++++++
2 files changed, 15 insertions(+), 1 deletion(-)
create mode 100644 patches/namd-2.9.config
diff --git a/patches/namd-2.8.config b/patches/namd-2.8.config
index 3bef46c3c..991290087 100644
--- a/patches/namd-2.8.config
+++ b/patches/namd-2.8.config
@@ -6,7 +6,8 @@ function plumed_preliminary_test(){
}
function plumed_patch_info(){
- echo ""
+ echo "WARNING: 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/"
}
diff --git a/patches/namd-2.9.config b/patches/namd-2.9.config
new file mode 100644
index 000000000..991290087
--- /dev/null
+++ b/patches/namd-2.9.config
@@ -0,0 +1,13 @@
+
+
+function plumed_preliminary_test(){
+# check if the README.txt contains the word NAMD
+ grep -q NAMD README.txt 1>/dev/null 2>/dev/null && test -f */Make.config
+}
+
+function plumed_patch_info(){
+ echo "WARNING: 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/"
+}
--
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