[gmx-users] Re: problem caused by removed [ pairs ] in OPLS

[David van der Spoel]

Rongliang Wu wrote:
> Hello, gmx-users，
> i've met with a problem whem simulating just a single peo molecule using OPLS, I deleted the [ pairs ] part because in mannual 3.2 page 103 there is 
> 
>  "If you want to include Ryckaert-Bellemans type
> dihedrals in a topology, do the following (in case of e.g. decane):
> [ dihedrals ]
> ; ai aj ak al funct c0 c1 c2
> 1 2 3 4 3
> 2 3 4 5 3
> and do not forget to erase the 1-4 interaction in [ pairs ]!!"
> 
this remark ONLY applies to alkanes. I have changed the manual.



-- 
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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