[gmx-developers] Force field parameters in water or in vacuum?

Mark Abraham Mark.Abraham at anu.edu.au
Fri May 23 06:54:23 CEST 2008

Chih-Ying Lin wrote:
> Hi
> For one molecule, will Gromacs give the same set of force field
> parameters to this molecule no matter this molecule is put in water or
> in vacuum?
> The bond length, the bond angle, and the dihedral angles of the same
> molecule will be different in water and in vacuum.
> So, will the force field parameters be changed/ adjusted in water than
> in vacuum?
> How does Gromacs set the force field parameters for the molecule?
> I mean..... are the force field paramters determined in local or in global?
> Could I change parts of  the force field parameters which I found from
> the published paper?
> Or, I could not change parts of the force field parameters; instead, I
> have to change the whole set of the force field
> parameters???

This is not a question about GROMACS development, and doesn't belong on 
this list. It has been answered on the users mailing list.


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