[gmx-users] Potential Tables for user defined potentials

[Justin A. Lemkul]

Gareth Tribello wrote:
> Hi all
> 
> 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?

Yes, please post whatever pointers  you have to the list so it can be archived, 
and if you have time, create a How-To page on the Gromacs site.  In recent 
weeks, it seems that half of the questions asked are in regards to tabulated 
potentials.  It would be nice to have some help information accessible.

-Justin

> 
> Many thanks
> Gareth
> 
> On Sun, Apr 4, 2010 at 3:47 AM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     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.
> 
>     -Justin
> 
>         Thanks
>         sikandar
> 
> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
>     ========================================
>     -- 
>     gmx-users mailing list    gmx-users at gromacs.org
>     <mailto:gmx-users at gromacs.org>
>     http://lists.gromacs.org/mailman/listinfo/gmx-users
>     Please search the archive at http://www.gromacs.org/search before
>     posting!
>     Please don't post (un)subscribe requests to the list. Use the www
>     interface or send it to gmx-users-request at gromacs.org
>     <mailto:gmx-users-request at gromacs.org>.
>     Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> 
> 

-- 
========================================

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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================