[gmx-users] cross terms!!

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 12 15:26:05 CEST 2006

Rongliang Wu wrote:
> hello,gmx-users
> 	yes! thanks david!!
> 	where and how the cross terms, like bond-bond and bond-angle cross potential terms, designated in the parameter file.
> 	the mannual had these potential functions but i don't know how to switch it off, so as to make the parameter for my system
> 	the same with those in literature.

not sure I understand what you mean. best thing to try is to write a 
topology file, run grompp and then with gmxdump -s topol.tpr | less you 
check whether the parameters are interpreted correctly by grompp.

these functions have not been excessively tested, so please compare 
results carefully!
> regards!
> thanks!
>         Rongliang Wu
>         wurl04 at iccas.ac.cn
>           2006-09-12
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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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