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Temper_NPT and example
New function that allows for parallel tempering (replica exchange) in MD in LAMMPS in the isothermal-isobaric ensemble (NPT) Similar to temper which works in the canonical (NVT) ensemble. An example is included that uses temper_npt
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- src/REPLICA/data.peptide 6531 additions, 0 deletionssrc/REPLICA/data.peptide
- src/REPLICA/in.temper_npt 32 additions, 0 deletionssrc/REPLICA/in.temper_npt
- src/REPLICA/temper_npt.cpp 381 additions, 0 deletionssrc/REPLICA/temper_npt.cpp
- src/REPLICA/temper_npt.h 118 additions, 0 deletionssrc/REPLICA/temper_npt.h
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