Comments (2)
uVT MD particles should be normalized by lifetime during sim.
from mcmd.
issue resolved by running average of r(0) via standard method.
use velocity autocorr function to compare.
from mcmd.
Related Issues (20)
- add surface dynamics (turn on pbc on one side)
- add Si, Cd UFF4MOF params
- 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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