DLPGEN natively makes input files for DL_POLY and GROMACS programs from *PDB, *xyz, Z-matrix and COR files. Furthermore, by using ForConX, it is also possible to build input files for CHARMM, AMBER and LAMMPS. The initial simulation box can be prepared using the program, which can produce regular crystalline structures or expanded boxes. To create 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, or alternatively, can be manually build using any other data source (e.g. CIF files). In adition, 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 problem 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.
In order 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, A. Joseph; J. Phys. Chem. A (2015), 119, 3023-3034.
The download of the program, adicional informations regarding the software and input files for several molecular species (that can directly be used as starting point for your simulation), can be found in the links on the left.