Re: [AMBER] Multiple ligands in MMGBSA

From: Elvis Martis <>
Date: Wed, 1 Feb 2017 03:13:13 +0000

See this tutorial its on Free energy workflow. It might be helpful


Amber Tutorial A24 - FEW<>
Figure 1: Schematic depiction of setup of MD simulations with FEW. Input information used in this tutorial is highlighted in blue, input data that may be required for ...

                   Best Regards


Elvis Martis
Ph.D. Student (Computational Chemistry)
 at Bombay College of Pharmacy

A Kalina, Santacruz [E], Mumbai 400098, INDIA
Skype. adrian_elvis12<>


From: Abhilash J <>
Sent: 31 January 2017 21:50:05
To: AMBER Mailing List
Subject: [AMBER] Multiple ligands in MMGBSA

Hi everyone!

  I want to run MM GBSA on a trajectory. My complex has 7 ligands. All
ligands are identical but at different positions. They have different
residue numbers. How can i calculate the MMGBSA energy for a specific
ligand residue.
  Is it possible to calculate MMGBSA energy for all ligands in a single run


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Received on Tue Jan 31 2017 - 19:30:02 PST
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