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
atoms).
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!
Giulia
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Received on Wed Sep 07 2022 - 02:00:02 PDT
