Module remd

Functions

freeze_atom
get_degrees_of_freedom
get_nonduplicated_atom
get_num_constraint
get_num_nonwateratom
get_num_wateratom
is_water
predict_temperature_ladder
predict_with_nreplica_and_exch
predict_with_temp_and_exch
predict_with_temp_and_nreplica
rescale_ff
rescale_ff_solute_tempering
set_freezing_atommass
split_ct
test_freeze_atom
test_get_degrees_of_freedom
test_get_num_constraint
test_get_num_nonwateratom
test_get_num_wateratom
test_predict_temperature
test_predict_with_nreplica_and_exch
test_predict_with_temp_and_nreplica

Variables

FROZEN_ATOM_MASS_THRESHOLD
__package__
erf
model