diff --git a/src/cltools/SimpleMD.cpp b/src/cltools/SimpleMD.cpp index 453acd90e16befe1ebecee21c79d8a4df56c8e63..2ff52998eb6bb5e9cacc6a8ea3ebf9285678d5d0 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"); }