csg_dlptopol

NAME

csg_dlptopol − Part of the VOTCA package

SYNOPSIS

csg_dlptopol [OPTION] [OPTIONPARAMETERS]

DESCRIPTION

Create a dlpoly topology template based on an existing (atomistic) topology and a mapping xml−file. The created template file needs to be inspected and amended by the user!

Please visit the program site at __http://www.votca.org__.

OPTIONS

Allowed options:
−h [ −−help ]

display this help and exit

−v [ −−verbose ]

be loud and noisy

−−top arg

atomistic topology file

−−out arg

output topology in dlpoly format

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

EXAMPLES

	•		csg_dlptopol −−top .dlpf −−out .dlpf −−cg cg−map.xml convert FIELD to FIELD_CGV using cg−map.xml
	•		csg_dlptopol −−top FA−dlpoly.dlpf −−out CG−dlpoly.dlpf −−cg cg−map.xml
	•		csg_dlptopol −−top FA−gromacs.tpr −−out FA−dlpoly.dlpf −−no−map

AUTHORS

Written and maintained by the VOTCA Development Team <devs AT votca DOT org>

This Manual Page was converted from t2t format to the this format by txt2tags (http://txt2tags.org) ! The t2t file was extracted from ’csg_dlptopol −−help’ by help2t2t (version 1.3 )

COPYRIGHT

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.

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