[gmx-users] creating a new non bonded potential

[Anton Feenstra]

Arijit Maitra wrote:

> Dear GROMACS' Users
> 
> How can I set a non bonded potential, between a pair
> of atom types, of the form:
> 
> U(r) = Aexp(-Br) - C/r^6 - D/r^4, where A, B, C and D
> are   parameters specific to a pair of atom types. 
> 
> The first two terms are the Buckingham Potential that
> GROMACS takes care of and the third term is the
> additional term that I want to make use of.

Use a tabulated potential. Check the manual and/or list archive on how.
Oh, I'm not sure four parameters would be possible...


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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