Temper_NPT and example
6aa756968d40
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Authored by Amulya <amulyapervaje@gmail.com> on Aug 18 2017, 21:21.

Description

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

Details

Committed

GitHub <noreply@github.com>

Aug 18 2017, 21:21

Pushed

junge

Oct 19 2017, 09:53

Parents

rLAMMPSb11fe2eddb93: Merge pull request #573 from junghans/cmake

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Event Timeline

GitHub <noreply@github.com> committed rLAMMPS6aa756968d40: Temper_NPT and example (authored by Amulya <amulyapervaje@gmail.com>).Aug 18 2017, 21:21

Changes (4)

				Path
	P			src/REPLICA/data.peptide Copied from examples/USER/colvars/data.peptide
	A			src/REPLICA/in.temper_npt
	P			src/REPLICA/temper_npt.cpp Copied from src/REPLICA/temper.cpp
	P			src/REPLICA/temper_npt.h Copied from src/REPLICA/temper.h