[gmx-users] Potential Tables for user defined potentials

[Sikandar Mashayak]

Hi
Gareth

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
results.


Thanks
sikandar

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
> Gareth
>
>
> On Sun, Apr 4, 2010 at 3:47 AM, Justin A. Lemkul <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 | (540) 231-9080
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>>
>> ========================================
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