[gmx-users] Using a different potential function

David van der Spoel spoel at xray.bmc.uu.se
Tue Nov 7 08:47:44 CET 2006

Daniel Cheong wrote:
> Hi all,
> I was just wondering if there is an easy way to add and use a different 
> functional form for the potential function.  I see that we can use 
> tabulated potential functions but that only allows functions with 
> distance as a variable.  What if I have potentials with cross terms 
> involving angles between atoms?  Is there a way to add such a function 
> without modifying the code?

Have you checked available bonded functions?

Do you mean nonbonded (difficult) or bonded functions (doable)?

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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