[gmx-users] buckingham potentials

[Justin A. Lemkul]

sreelakshmi ramesh wrote:
> Thanks a lot for timely reply by gmxusers.I read the manual and i had 
> altered the buckingham coefficients in topolgy file.Now in mdp file in 
> vdwtype i want to specify it as buckingham but looks like i can mention 
> only LJ and in manual they haven't told about the notation for BJ.any 
> suggestions please.
> 

Use of Buckingham potentials is not controlled by the .mdp file, except in the 
fact that several of the vdwtype methods cannot be used in conjunction with 
Buckingham (see manual, section 7.3.11); only "cutoff" appears to be viable here.

-Justin

> 
> sree.
> 
> On Tue, Dec 21, 2010 at 6:02 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     sreelakshmi ramesh wrote:
> 
>         can anyone tell me how to alter the parameter B OF buckingham
>         potential.
> 
> 
>     Manual, chapter 5, especially table 5.4, which specifically lists
>     all of the parameters and where they are defined.
> 
>     -Justin
> 
>         regards,
>         sree
> 
> 
>     -- 
>     ========================================
> 
>     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
> 
>     ========================================
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-- 
========================================

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

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