[gmx-users] Buckingham instead of LJ.

[David van der Spoel]

karamyog singh wrote:
>  I request you to see section 5.3.3 . Under the [ atomtypes ] section 
> displayed over there I want to replace c6 and c12 by buckingham 
> potential. I want to replace O-O LJ interaction with O-O Buckingham 
> interaction.
>  
> Just below that the manual shows [ nonbond_params ] where I think I can 
> change the function type from 1 to 2 to use Buckingham potential. 
> However that does not seem to work as the software takes LJ interaction 
> parameters from the [ atomtypes ] section itself. I got no change in my 
> results when I did that.
> 
>  Any idea as to what can be wrong?

your topology I'm afraid. Please read manual more carefully. You'll have 
to supply correct buckingham parameters.

> -
> Karamyog.
> 
> On 6/1/06, *Mark Abraham* <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
> 
>     karamyog singh wrote:
>      > Is it not possible to use Buckingham potential instead of default LJ
>      > potential for interaction between same atoms?
> 
>     Read the manual. Section 4.1 would be a good start.
> 
>     Mark
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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