NAME¶
csg_dlptopol - Part of the VOTCA package
SYNOPSIS¶
csg_dlptopol [OPTIONS]
csg_dlptopol [–help]
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!
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
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 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