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Commit b9a46c1e authored by Giovanni Bussi's avatar Giovanni Bussi
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SimpleMD now passes kbT to plumed

parent 97e00935
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...@@ -515,6 +515,14 @@ virtual int main(FILE* in,FILE*out,PLMD::Communicator& pc){ ...@@ -515,6 +515,14 @@ virtual int main(FILE* in,FILE*out,PLMD::Communicator& pc){
plumed->cmd("setMDEngine","simpleMD"); plumed->cmd("setMDEngine","simpleMD");
plumed->cmd("setTimestep",&tstep); plumed->cmd("setTimestep",&tstep);
plumed->cmd("setPlumedDat","plumed.dat"); 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"); plumed->cmd("init");
} }
......
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