Dear Prasanth,
CHARMM and AMBER force fields use a (slightly) different Hamiltonian, a different 1-4 scaling factors, a different charge/vdW derivation...
In summary... mixing CHARMM with AMBER is like eating fries with "dulce de leche" ... it just doesn't work :-P
Best,
Matias Machado
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[
http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
[
http://www.sirahff.com]
----- Mensaje original -----
De: "Prasanth G, Research Scholar" <prasanthghanta.sssihl.edu.in>
Para: "AMBER Mailing List" <amber.ambermd.org>
Enviados: Martes, 16 de Febrero 2021 14:49:09
Asunto: [AMBER] Membrane protein-ligand simulation - application of multiple FF - compatibility and reliability
Dear all,
I am interested in carrying out Membrane protein - ligand complex
simulations using CHARMM FF, AMBER and GAFF for lipids, protein and ligand
respectively. I would like to know if using multiple force fields has any
effect on reliability of the simulations.
As a followup question, I would also like to know your opinion on whether
this kind of setup could work in GROMACS or not.
Thank you,
--
Regards,
Prasanth.
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Received on Mon Feb 22 2021 - 17:30:02 PST
