[gmx-users] LJ14 parameters

[David van der Spoel]

On Fri, 10 May 2002, Xavier Periole wrote:

>I am creating a new "residue" using atom types allready existing.
>But the LJ14 parameters are not defined between those atom types.
>
>the question is :
>Is there any general rule to determine the LJ14 from the LJ ?
>Are they pbtained duringthe parametrisation process ?
In most cases this should work without any effort from your side. The 1-4
pairs are generated by pdb2gmx, and the parameters (in so far as they
differ fromnormal LJ) are in the force field files.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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