[gmx-users] ff53b6 for GROMACS 3.3.X?

Berk Hess gmx3 at hotmail.com
Fri Jun 27 10:08:20 CEST 2008


I have never heard of GROMOS 53b6. Does it exist?

The only "vacuum" GROMOS force field I know of is 43b1.
I just removed 43b1 from Gromacs, since it is not at all a vacuum force field.
It was intended to simulate solvated protein with implicit solvent.
Effectively the only change was that charged sidechains were neutralized.

For simulations in vacuum one should use a standard GROMOS (or other)
force field. NOT 43b1, since it was actually designed to mimic solvation.


> Date: Fri, 27 Jun 2008 10:45:15 +1000
> From: s4026869 at student.uq.edu.au
> To: gmx-users at gromacs.org
> Subject: [gmx-users] ff53b6 for GROMACS 3.3.X?
> Hi,
> I'm wondering ff53b6 is available with GROMACS or if anyone has it or is 
> the a script available to convert the GROMOS FF to the required setup 
> for use in GROMACS?
> I'm doing some development work in vacuum.
> Cheers
> Mitch
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