Re: History file of an ABF smiulation

From: Jerome Henin (jhenin_at_vitae.cmm.upenn.edu)
Date: Sat Sep 09 2006 - 15:16:55 CDT

Anahita,
Yes, all PMFs are in kcal/mol, and all free energy derivatives in kcal/mol/(RC
unit), where the RC unit is usually Ångström.
Jerome

On Saturday 09 September 2006 14:55, Anahita Tafvizi wrote:
> Hi,
>
> Does anyone know what is th unit of free energy in the history file of the
> ABF method? Is it KCal/mol ?
>
> Thanks
>
> Anahita

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