Related Issues (20)
- add surface dynamics (turn on pbc on one side)
- add Si, Cd UFF4MOF params
- MSD/diffusion calc HOT 2
- add auto-parameters for optimization/flexible sim by the given structure HOT 1
- do ewald ES energy for periodic optimization, too
- OpenMP for bonded energy/forces HOT 1
- make element determination function more selective
- box dynamics
- thermostat for flexible/atomic/molecular MD modes HOT 1
- long range polarization force
- make output for user-selected pair energies
- annealing for MD HOT 1
- make option for individual function datafiles
- make VACF calculator HOT 1
- lammps write bond/angle information HOT 1
- add impropers to default bond parameters detection HOT 2
- compilation error with gpu HOT 2
- Error while running "bash compile.sh" in cygwin HOT 2
- Feature to control max bondlength for specific atom names
- add common cations that bind to MOFs
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