[AMBER] MMPBSA - Ternary System = protein-ligand-1-ligand-2

From: Marcelo Andrade Chagas <andrade.mchagas.gmail.com>
Date: Mon, 11 May 2020 08:17:38 -0300

Dear amber lists

I did simulations of: (APO protein), (protein-lingand-1) and

Successfully performed MMPBSA calculations on the DM trajectory of the
protein-ligand-1 system, using the single-trajectory procedure.

However, for the ternary system (protein-ligand-1-ligand-2) would it be
possible to make the calculations the second ligand?

In this sense, what would change on the command lines?

in advance thank you very much for clarification.

Dr. Marcelo Andrade Chagas,
*eCsMo**Lab**: Laboratório de Estudos Computacionais em Sistemas
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
* http://lqcmm.qui.ufmg.br/

Departamento de Química, ICEx, Universidade Federal de Minas Gerais

31270-901, Pampulha, Belo Horizonte, MG, Brazil.
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Received on Mon May 11 2020 - 04:30:02 PDT
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