[gmx-users] How to generate opls aa parameters for new element myself?

Wang Tao wangtaoone at hotmail.com
Tue May 31 06:52:03 CEST 2016


I'm to conduct a MD simulation of a system in which there are plenty of neutral Pt atoms . My software is gromacs, and the foece field is opls aa.

The proplem is ,there is no avalable opls aa force filed parameters for Pt.So I plan to generate one myself.But i don't know what the correct process is .Can any one provide any instructions,please?

Thank You

Tao Wang

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