[gmx-users] Simulating protein-lipid interactions

Smith, Micholas D. smithmd at ornl.gov
Wed May 23 16:56:18 CEST 2018

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 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.


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