-
Notifications
You must be signed in to change notification settings - Fork 0
Hannobal/vmdplugins
Folders and files
| Name | Name | Last commit message | Last commit date | |
|---|---|---|---|---|
Repository files navigation
---------------------------------- LICENSE ------------------------------------
Copyright 2012-2017 Hanno Dietrich. This software is distributed under the GNU
General Public License. It is an open-source code, distributed freely under the
terms of the GNU Public License (GPL).
-------------------------------- DISCLAIMER -----------------------------------
This software is supplied "AS IS" without any warranties and support. We do
neither assume any responsibility or liability for the use of the software, nor
convey any license or title under any patent, copyright, or mask work right to
the product.
We reserve the right to make changes in the software without notification.
We also make no representation or warranty that such application will be
suitable for the specified use without further testing or modification.
------------------------------- DOCUMENTATION ---------------------------------
plugins (*.so) need to be pasted to plugins/LINUXAMD64/molfile/
in your VMD directory
dlconfigplugin:
- for DL_POLY CONFIG files
- supports velocities
- extensions: .dlcfg, .cfg, .config
- filetype "dlpolyfld" as flag and for tcl command "mol new"
- can write files from VMD
dlfieldplugin:
- for DL_POLY FIELD files
- no coordinates but bond framework, masses, charges, etc.
- molecule name becomes resname (only first eight characters)
- number of molecule type becomes segid (starts with 0)
- resid is a unique molecule ID
- atomic number, element and radius are guessed from mass
- extensions: .dlcfg, .cfg, .config
- filetype "dlpolycfg" as flag and for tcl command "mol new"
lammpsdataplugin:
- for LAMMPS data files
- supports velocities
- supports CGCMM stype:
- activate by keyword "CGCMM" anywhere in the header line (case sensitive)
- residue name and atom name appended to atoms. Example:
1 1 1 -1.200 2.05 3.23 -4.33 # H12 ALA
- atom types appended to masses. Example:
1 12.0100 # CA
- atoms are renumbered if they are not continuousily numbered 1..N
but the order of their IDs is preserved
- atomic number, element and radius are guessed from mass
- extensions: .dlfld, .field
- filetype "lammpsdata" as flag and for tcl command "mol new"
#### change notes:
2017-12-08
switched resid and segid for dlfieldplugin, as more than 32768 different
segids or resnames cause an overflow error.
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published