DLPGEN is a Fortran program that can create input files for DL_POLY, GROMACS, LAMMPS, and CHARMM molecular dynamics programs. As a starting point, it requires a *PDB, *XYZ, Z-matrix, or COR files, with the molecular information. Simulation boxes for crystalline structures or expanded boxes can be produced. To build crystal structures, data from single-crystal X-ray results (i.e., unit cell parameters, symmetry operations, and reduced coordinates) are required. For this purpose, the program reads COORD files, that can be retrieved from the Cambridge Structural Database using CONQUEST, or can be manually built using any other data source (e.g., CIF files). In addition, PACKMOL can also be automatically called from the DLPGEN to create the initial simulation boxes.
The version currently available is working, however, it is not free from bugs. Thus, any problems or questions do not hesitate to contact me.
Dlpgen is free software, distributed under the terms of the GNU General Public License as published by the Free Software Foundation. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. In no event the author will be liable to you for damages, including any general, special, incidental or consequential damages (including but not limited arising out of the use or inability to use the program, to loss of data or data being rendered inaccurate, or losses sustained by you or third parties, or a failure of the program to operate with any other programs), even if the author has been advised of the possibility of such damages.
To keep the motivation in developing the software, I kindly ask that you register your download and please cite the reference below in your publications if the software was useful for your research:
- C. E. S. Bernardes; J. Chem. Inf. Model. 2022, 62, 1471-1478.
The download of the program, additional information regarding the software, and input files for several molecular species (that can directly be used as a starting point for your simulation) can be found in the links on the left.