[gmx-users] Simulating protein-lipid interactions

[Kevin Boyd]

CHARMM36-m is the most recent release of the CHARMM forcefield, with
improved protein dynamics . You can find the force field files here:

http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

That webpage also has a list of relevant publications for you to look over.

Alternatively, the CHARMM-GUI Membrane Builder can help you prepare
your systems with the proper force fields.

Kevin

On Wed, May 23, 2018 at 10:56 AM, Smith, Micholas D. <smithmd at ornl.gov> wrote:
> Mixing force-fields is generally considered a bad idea. Though there are some papers where people do mix the force-fields,  these are limited cases and typically require substantial validation against experimental data and additional tuning of the resulting mixed force-field.
>
> -Micholas
>
>
> ===================
> Micholas Dean Smith, PhD. MRSC
> Post-doctoral Research Associate
> University of Tennessee/Oak Ridge National Laboratory
> Center for Molecular Biophysics
>
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Gonzalez Fernandez, Cristina <cristina.gonzalezfdez at unican.es>
> Sent: Wednesday, May 23, 2018 10:42 AM
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Simulating protein-lipid interactions
>
> Dear Gromacs users,
>
>
>
> I want to simulate the interaction of a protein and a lipid. For the protein simulation I have chosen the CHARMM27 force field, because is the one I had selected for the lipid simulation. Does the force field have to be the same for both molecules? How I select the best force field for the protein? Where can I find information about force fields?
>
>
>
>
>
> Any help will highly been appreciated.
>
>
>
> Best,
>
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