[gmx-users] Mutation on membrane protein - Charmm36 for Gromacs
mark.j.abraham at gmail.com
Thu Aug 4 16:25:51 CEST 2016
The pmx tool is designed for exactly this problem, but perhaps not that
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 ?
> 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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