[gmx-users] Potential Tables for user defined potentials
symashayak at gmail.com
Sun Apr 4 18:40:57 CEST 2010
Thanks for the notes on user defined potentials in GROMACS. I will go
through it and will send you the feedback after I get the simulation
On Sun, Apr 4, 2010 at 11:27 AM, Gareth Tribello
<gareth.tribello at gmail.com>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?
> Many thanks
> 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
>> gmx-users mailing list gmx-users at gromacs.org
>> Please search the archive at http://www.gromacs.org/search before
>> Please don't post (un)subscribe requests to the list. Use the www
>> interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
> gmx-users mailing list gmx-users at gromacs.org
> 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.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users