[gmx-users] Using a different potential function

[David van der Spoel]

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?
No.

Have you checked available bonded functions?

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

-- 
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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