[gmx-users] Potential Tables for user defined potentials
gareth.tribello at gmail.com
Sun Apr 4 18:27:55 CEST 2010
I have just been stuck on this very problem of user defined potentials.
When I emailed this list I was asked if I could make notes on the solution
as this is a problem that seems to come up a lot. Anyway, I will send the
notes to you separately Sikandar and would ask if anyone knows where should
put/send them if they are to be accessible to the user community?
On Sun, Apr 4, 2010 at 3:47 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Sikandar Mashayak wrote:
>> 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.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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