MolMod Documentation¶
MolMod is a Python library with many compoments that are useful to write molecular modeling programs. It is used by other projects at the CMM such as Zeobuilder, TAMkin, HiPart and MD-Tracks. This documentation is under construction. Some things are not in place yet. Hang on…
If you have questions about the MolMod library, post your questions on the MolMod mailing list
If you use the MolMod library for your research or for the preparation of publications, please cite MolMod as follows: “T. Verstraelen, Molmod Software Library, http://molmod.ugent.be/software”
Development¶
Library reference¶
- Units and constants
- Basic classes
- Input/output
molmod.io.atrj– ATRJ Filesmolmod.io.cml– CML Filesmolmod.io.cp2k– CP2K Filesmolmod.io.cpmd– CPMD Filesmolmod.io.gamess– Gamess punch filesmolmod.io.cube– Gaussian Cube Filesmolmod.io.dlpoly– DLPoly Filesmolmod.io.fchk– Gaussian Formatted Checkpoint Filesmolmod.io.number_state– Custom Formatted Checkpoint Filesmolmod.io.gromacs– Gromacs Filesmolmod.io.lammps– LAMMPS Filesmolmod.io.pdb– PDB Filesmolmod.io.psf– PSF Filesmolmod.io.sdf– SDF Filesmolmod.io.xyz– XYZ Filesmolmod.io.common– Common routines
- Databases
- Algorithms
- Internals of the MolMod package