[gmx-users] OPLSAA and non-bonded parameters

[David]

On Sat, 2002-08-24 at 10:32, mojtaba alaei wrote:
> 
> 
> Dear All
> 
> You use [ atomtypes ] and [ nonbond_params ] in ff???nb.itp,but in
> ffoplsaanb.itp You use only [ atometypes ] ?Why?Is it ture?
Because OPLS only uses simple combination rules. GROMOS uses slighlty
more complex combination rules, which make it easier to write the
parameters in [ nonbond_params ]
> 
> Sincerely Yours
> 
> Mojtaba
> 
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-- 
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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