Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/USER-MOLFILE
889065b70e5dlammm-master-deprecated

Compare
Back to HEAD
History

USER-MOLFILE

Install.sh
README
dump_molfile.cpp
dump_molfile.h
molfile_interface.cpp
molfile_interface.h
molfile_plugin.h
reader_molfile.cpp
reader_molfile.h
vmdplugin.h

README

This package provides a C++ interface class to the VMD molfile plugins, http://www.ks.uiuc.edu/Research/vmd/plugins/molfile, and a set of LAMMPS classes that use this interface.

Molfile plugins provide a consistent programming interface to read and write file formats commonly used in molecular simulations. This package only provides the interface code, not the plugins; these can be taken as precompiled binaries directly from a VMD installation that matches the platform of your LAMMPS executable. Using the plugin interface one can add support for additional file formats to LAMMPS simply by telling LAMMPS where to find a suitable plugin without having to recompile or change LAMMPS directly. The plugins bundled with VMD are usually installed in a directory inside the VMD installation tree named "plugins/<VMDARCH>/molfile".

To be able to dynamically load and execute the plugins from inside LAMMPS, you need to link with an appropriate system library, which is done using the settings in lib/molfile/Makefile.lammps. See that file and the lib/molfile/README file for more details.

NOTE: while the programming interface (API) to the molfile plugins is backward compatible (i.e. you can expect to be able to compile this package for plugins from newer VMD packages), the binary interface (ABI) is not. So it is necessary to compile this package with the molfile plugin header files (vmdplugin.h and molfile_plugin.h) taken from the _same_ VMD installation that the (binary) plugin files are taken from. These header files can be found inside the VMD installation tree under: "plugins/include".

For convenience, this package includes a set of header files that is compatible with VMD 1.9 and 1.9.1 (the current version in June 2012) and should be compilable with VMD versions back to about version 1.8.4

The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions.

c4science · Help