DLPGEN

Below, find force-field (FF) files for molecules and ions, that can be easily used with DLPGEN to produce input files for simulation with DL_POLY, LAMMPS, GROMACS, or CHARMM. This list will be continually updated over time. Thus, take a look at this page if you need to simulation a new system. The files can be downloaded individually for each molecule. To run the program you will also need to download the The CL&P [1] force field file. Note that this FF is based on OPLS-AA parametrization [2]. Thus, if required, it is possible to extend the data in the library file, e.g., using data in the literature. The nomenclature is consistent with that used in the CL&P papers, and a schematic view with the atoms labels of the molecules is given in each GEN file. Additional information about the force field origin of each molecule is also included in each file. The DLPGEN program manual can also be downloaded from here (a copy is also included with the program package).

If you require any other molecule contact me. Please, always check the content of the files generated by DLPGEN. In principle, the documents available for download are correct, but, while preparing the input files for download on this webpage, it is easy to do a mistake. Thus, in no event, I'm liable for any problem coming from the use of the information contained on this website.

Please keep your force field file (cl_p.lib) updated when downloading new GEN files, as they may require parametrization not included in old versions..

(Last update 21-07-2022)

 

 

[1] J.N. Canongia Lopes, A.A.H. Pádua; Theor. Chem. Acc. 2012, 131, 1129.

[2] W.L. Jorgensen, D.S. Maxwell, J. Tirado-Rives; J. Am. Chem. Soc. 1996, 118, 11225–11236.