[gmx-developers] Re: gmx-developers Digest, Vol 32, Issue 4

[David van der Spoel]

Qiao Baofu wrote:
> Hi David,
> 
> Thanks for your kindly reply. I use the gmxdump to check the LJ-14 term 
> in the test.tpr file, but find the it only lists the pairs, and the 
> scaled parameters are not there. Can you tell me how to check the effect 
> of the scaling factor?  Thanks
> 
> I use the combin-rule =2, not the default value 3 of ffoplsaa. But I 
> don't know what is wrong with it. Can you explait it clearer? Thanks!
> 
2 = arithmetic
3 = geometric

You need 3 for OPLS.

-- 
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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