[gmx-users] Usage of GROMACS

Momin Ahmad momin.ahmad at kit.edu
Mon Dec 4 14:27:57 CET 2017


is GROMACS meant to be used for simulations of crystaline structures 
(Metal Organic Frameworks, porous materials, minerals, ...)? Almost 
every paper working on MD simulations with said structures use DL_Poly 
or other software. So my question would be is there a community that 
uses GROMACS to simulate crystaline structures? Porting .cif files to 
pdb and then trying to run pdb2gmx with writing a .rtp file is very time 


Momin Ahmad

Karlsruhe Institute of Technology (KIT)
Steinbuch Centre for Computing (SCC)
Hermann-von-Helmholtz-Platz 1
76344 Eggenstein-Leopoldshafen
Phone: +49 721 608-24286
E-Mail: Momin.Ahmad at kit.edu

More information about the gromacs.org_gmx-users mailing list