[gmx-users] less number of 1-4 parameter combination

[Justin A. Lemkul]

You might find the following thread informative.  It regards CHARMM 
specifically, but Mark's reply to my question was very useful, and is 
generally applicable:

http://www.gromacs.org/pipermail/gmx-users/2008-February/032529.html

-Justin

ANINDITA GAYEN wrote:
> Hi all,
>
> I have built a topology file for chaps in OPLS force field with inserted hydrogen atoms along with bonds, angles, dihedrals etc parameters using the original topology from prodrg2. The problem is now,
>
> grompp results as,
> Generated 342378 of the 342378 non-bonded parameter combinations
> Generating 1-4 interactions: fudge = 0.5
> Generated 342288 of the 342378 1-4 parameter combinations
> Excluding 3 bonded neighbours for DRG 1
> Excluding 2 bonded neighbours for SOL 4108
> processing coordinates...
>
> why 342288 of the 342378 1-4 parameter combinations are generated?
> Help is requested
>
> yours sincerely,
> anindita
>
>
>
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-- 
========================================

Justin A. Lemkul
Graduate Research Assistant
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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