From b9a46c1ef5d9042fda0e0ac7dcf0fe8d94c36ae0 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 4 Sep 2014 10:31:28 +0200
Subject: [PATCH] SimpleMD now passes kbT to plumed
---
src/cltools/SimpleMD.cpp | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/src/cltools/SimpleMD.cpp b/src/cltools/SimpleMD.cpp
index 453acd90e..2ff52998e 100644
--- a/src/cltools/SimpleMD.cpp
+++ b/src/cltools/SimpleMD.cpp
@@ -515,6 +515,14 @@ virtual int main(FILE* in,FILE*out,PLMD::Communicator& pc){
plumed->cmd("setMDEngine","simpleMD");
plumed->cmd("setTimestep",&tstep);
plumed->cmd("setPlumedDat","plumed.dat");
+ int pversion=0;
+ plumed->cmd("getApiVersion",&pversion);
+// setting kbT is only implemented with api>1
+// even if not necessary in principle in SimpleMD (which is part of plumed)
+// we leave the check here as a reference
+ if(pversion>1){
+ plumed->cmd("setKbT",&temperature);
+ }
plumed->cmd("init");
}
--
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