Provided by: votca_2022.1-1build2_amd64
NAME
csg_map - Part of the VOTCA package
SYNOPSIS
csg_map [OPTIONS] csg_map [--help]
DESCRIPTION
Convert a reference atomistic trajectory or configuration into a coarse-grained one based on a mapping xml-file. The mapping can be applied to either an entire trajectory or a selected set of frames only (see options). * csg_map --top FA-topol.tpr --trj FA-traj.trr --out CG-traj.xtc --cg cg-map.xml * csg_map --top FA-topol.tpr --trj FA-conf.gro --out CG-conf.gro --cg cg-map.xml * csg_map --top FA-topol.tpr --trj FA-traj.xtc --out FA-history.dlph --no-map * csg_map --top FA-field.dlpf --trj FA-history.dlph --out CG-history.dlph --cg cg- map.xml * csg_map --top .dlpf --trj .dlph --out .dlph --cg cg-map.xml convert HISTORY to HISTORY_CGV
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 --out arg output file for coarse-grained trajectory --vel Write mapped velocities (if available) --force Write mapped forces (if available) --hybrid Create hybrid trajectory containing both atomistic and coarse-grained Mapping options: --cg arg coarse graining mapping and bond definitions (xml-file) --map-ignore arg list of molecules to ignore separated by ; --no-map disable mapping and act on original trajectory 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 2009-2021 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.