[gmx-users] Mutation on membrane protein - Charmm36 for Gromacs

[Mark Abraham]

Hi,

The pmx tool is designed for exactly this problem, but perhaps not that
force field.

Mark

On Thu, 4 Aug 2016 16:21 CROUZY Serge 119222 <serge.crouzy at cea.fr> wrote:

>
> Hello Gromacs users
>
> I'd like to use Gromacs to find free energy change in a membrane protein
> upon single-residue mutation
> Does anyone have proper forcefield files for doing this ?
> LIke
> Charmm36_AA_MUTATION_FORCEFIELD for mutated proteins mixed with
> charmm36.ff_4.5.7 for lipids ?
> (I've already got a membrane protein inserted in a membrane built and
> energy minimized with CHARMM)
>
>
> This would be of GREAT help
> --
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