Replica Exchange Statistical-Temperature Molecular Dynamics via modification of temper module in LAMMPS. TO DO: [x] Make STMD restart {x] Add universe variable to each *.d file created by fix_stmd.cpp [x] Add any necessary RESTMD restart information to oREST.d and iREST.d [x] Obtain acceptance criteria for RESTMD from oREST.d and replace metropolis criteria in temper.cpp [x] Check velocity rescaling, verify acceptance criteria [x] Ensure swaps take place correctly [x] Benchmark algorithm, 60nm and 100nm implicit solvent lipid vesicles: http://i.imgur.com/Zx1QBLw.png [x] Clean out input/output for use by others [x] Create example simulations, 500 LJ long-run results: https://imgur.com/a/931G4Tn [ ] Create documentation [ ] Prepare for LAMMPS release, last bugchecks!
dstelter92/RESTMD
Development of the replica exchange statistical temperature molecular dynamics algorithm for LAMMPS
C++GPL-2.0