NAME¶

csg_reupdate - Part of the VOTCA package

SYNOPSIS¶

csg_reupdate [OPTIONS]

csg_reupdate [--help]

DESCRIPTION¶

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

AUTHORS¶

Written and maintained by the VOTCA Development Team <devs@votca.org>

COPYRIGHT¶

Copyright 2009-2024 The VOTCA Development Team (http://www.votca.org)

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.