[gmx-users] Regarding calculation of Lennard-Jones potential

Erik Marklund erik.marklund at kemi.uu.se
Mon Sep 18 11:20:26 CEST 2017

Dear Dilip,

The LJ parameters are present in the topology file and the force-field files included within. So no need to calculate anything, just to locate them in said files.

Kind regards,
Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow
Department of Chemistry – BMC, Uppsala University
+46 (0)18 471 4539
erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>

On 18 Sep 2017, at 05:42, Dilip H N <cy16f01.dilip at nitk.edu.in<mailto:cy16f01.dilip at nitk.edu.in>> wrote:

I have a simulation mixture of aminoacid (eg., glycine) with water and
cosolvent. I want to calculate Lennard-Jones Parameters of the all atom
types. How can i calculate it...??

Can it be done with commands, or any other method..??
Any suggestions are appreciated...

Thank you..

With Best Regards,

Ph.D Student

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