Re: [AMBER] matching energies betwen amber-md and gromacs using amber parameters in both

From: Karl Kirschner <>
Date: Mon, 6 May 2019 12:32:28 +0200

Hello Akshay,

  There is a very nice tool called ACPYPE, written by Alan W Sousa da Silva
and Wim F Vranken [1]. You can download it at . We have recently ensured that 1-4
scaling is correctly done within this tool, meaning that Glycam06 is now
converted correctly [2] in addition to the other Amber force fields. We did
an extensive study to ensure that the parameters generate molecular
mechanics and MD observables that are essentially the same (i.e. within a
very small error) for a given Amber leap topology file is used in Amber and
when converted and used in Gromacs.

1. SOUSA DA SILVA, A. W. & VRANKEN, W. F. ACPYPE - AnteChamber PYthon
Parser interfacE. BMC Research Notes 2012, 5:367

2. Austen Bernardi, Roland Faller, Dirk Reith and Karl N. Kirschner, ACPYPE
update for Nonuniform 1--4 Scale Factors: Conversion of the GLYCAM06 Force
Field from AMBER to GROMACS, SoftwareX, accepted on April 25, 2019.


On Mon, May 6, 2019 at 11:59 AM Akshay Prabhakant <> wrote:

> Just like this page <>, which shows
> conversion of amber-md input-parameter values into equivalent values for
> namd-input file, can anyone suggest me a way of converting amber-md
> input-parameters to gromacs-md input-paramters(using amber forcefield)?
> Thanks in advance.
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Received on Mon May 06 2019 - 04:00:02 PDT
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