- Syntax
loadMSF <fmt=format type> <file=filename>
- Examples
#load a structure from PDB file
loadmsf fmt=PDB file=”1vii.pdb” build=false
....
build top
#load a prebuilt Modar format structure file described by force field
loadmsf file=”run.msf”
- Keywords
Fmt=<format type>
File format, available are
“PDB” RCSB PDB format
“CHM” CHARMM format PSF file
“Modar” Modar format prebuilt structure file
“CHMCRD” CHARMM format crd file
File=<filen ame>
File name
Model=<int>
Tell which model to load for multi-models PDB file only, the model index start from 0 to N-1 for a N models PDB file.
Crdfmt=<format type>
File format, available are
“CHM” CHARMM format crd file
“TRJ” Movar trajectory format, need to tell time point
Crdfile=<file name>
To load coordinates file also
CrdTime=<real>
For “TRJ” format case, to tell the state of MD simulation time in ps.
Build=<bool>
By default Modar will do topology building for “PDB” and “CHMCRD” format automatically.
For “Modar” and “CHM” format file, it’s assumed that the topology is prebuilt already.
- Variables exported
none
Contact us
Phone: | 400-660-8656 | |
Email: | support@beemd.org |
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