csg_reupdate1

Usage

Overview

computes relative entropy update.

Options

Allowed options:

-h [ --help ] display this help and exit
--verbose be loud and noisy
--verbose1 be very loud and noisy
-v [ --verbose2 ] be extremly loud and noisy
--top arg atomistic topology file (only needed for
RE update)

RE Specific options:

--options arg options file for coarse graining
--gentable arg (=0) only generate potential tables from given
parameters, NO RE update!
--interaction arg [OPTIONAL] generate potential tables only
for the specified interactions,
only valid when 'gentable' is true
--param-in-ext arg (=param.cur) Extension of the input parameter tables
--param-out-ext arg (=param.new) Extension of the output parameter tables
--pot-out-ext arg (=pot.new) Extension of the output potential tables
--hessian-check arg (=1) Disable the hessian check (mostly for
testing)

Threading options:

--nt arg (=1) number of threads

Trajectory options:

--trj arg atomistic trajectory file
--begin arg (=0) skip frames before this time (only works
for Gromacs files)
--first-frame arg (=0) start with this frame
--nframes arg process the given number of frames