[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.


-- 
Groetjes,

Anton

* NOTE: New Phone & Fax numbers (below) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
|_____________|_______________________________________________________|