[gmx-users] Potential Tables for user defined potentials

Justin A. Lemkul jalemkul at vt.edu
Sun Apr 4 03:47:16 CEST 2010

Sikandar Mashayak wrote:
> Hi
> I plan to do 'fluid in channel' simulations using GROMACS 4.0.7. For 
> that I need to use custom potential field parameters for fluid-fluid and 
> fluid-wall interactions.
> So my question is that, how can I use potential table approach to 
> specify fluid-fluid and fluid-wall interactions seperately?

Start with the manual, section 6.7.2, and see the table*.xvg in the /share/top 
subdirectory of your Gromacs installation for examples.


> Thanks
> sikandar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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