[gmx-users] Re: AMBER force-field in GROMACS

[Anton Feenstra]

Pratul K. Agarwal wrote:
> Hi,
> 
> I was looking through the mail archives and I found that you 
> introduced some scripts to convert AMBER parameters to 
> GROMACS format. I was wondering if you got it to work (you 
> mentioned something about impropers being off). I would 
> appreciate if you could update me on status of AMBER force 
> field in GROMACS.

The answer is fairly simple: I have not done anything on it since my
last post. IIRC, that included some scripts that do a (partial)
automatic conversion from the Amber forcefield files to the Gromacs
file formats. The reason I didn't do anything is that Vijay Pande
(or someone in his group) is working on an Gromacs implementation of
the Amber forcefield also. Since I didn't need it right away, I did
not want to spend the time ;-)

Anyway, you can either use my scripts as they are, and fix the (many?)
remaining details manually, or wait for a next release of Gromacs that
may already have the Amber ff included.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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