[gmx-users] How to add buck.ham potential to a pair of specified non-bonded atoms.

[David van der Spoel]

On Mon, 30 Oct 2006, Yongqiang Wang wrote:

>Dear All,
>
> 
>
>I try to simulate a chemical bond with a buck.ham form non-bonded potential,
>that fits very well.
>
>But when I add 
>
>[ nonbond_params ]
>
>S   Au    2  -2.94788  10.8691    0.337956E-04
>
> 
>


try using a morse potential if this is a chemical bond.

>and grompp give me a fital error:
>
> 
>
> 
>
>ERROR 2 [file "gold.itp", line 22]:
>
>  Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR)
>
> 
>
>What should I do to avoid this fatal error? 
>
> 
>
>LJ potential can not fit the chemical bond well. So I don't want to use LJ
>form for this special bond fitting.
>
> 
>
>Thank you so much.
>
>

-- 
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://xray.bmc.uu.se/~spoel
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