[AMBER] Amber patched with Plumed, units conversion

From: Giulia Sormani via AMBER <amber.ambermd.org>
Date: Wed, 7 Sep 2022 10:40:28 +0200

Hello to everyone,

I am using Amber patched with plumed for umbrella sampling, putting the
bias on a plumed collective variable (coordination number between group of
Specifically I am using amber2020 patched with plumed2.8.0.

Now, plumed units of energy is Kj/mol, Amber units of energy are Kcal/mol.

To what I understood reading around, the conversion of the units is
automatic in the code.
Thus, I would keep the plumed input file using Kj/mol units. Then, I
expect the plumed output files to be with Kj/mol units and amber output
files with kcal/mol.

I hope someone could confirm me this point since still I am not sure.

Many thanks!


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Received on Wed Sep 07 2022 - 02:00:02 PDT
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