[gmx-users] correction of pmf profile due to entropic decrease

[Alex]

Any suggestion please?
Thank you.


On Tue, Dec 6, 2016 at 1:16 PM, Alex <alexanderwien2k at gmail.com> wrote:

>
> Hello gmx user,
>
> Do we need always correct the PMF profile from US by the
> "$k_{B}T*log[4π(\epsilon)^2]$" factor in which epsilon is reaction
> coordinate in order to removes the entropic decrease? as been mentioned
> here:
>
> 10.1021/ct100494z
>
> Hub, J. S.; de Groot, B. L.; van der Spoel, D.J. Chem. Theory
> Comput.2010,6, 3713-3720
>
> Best regards,
> Alex
>
>