[gmx-users] Re:Can entropy be gained via molecular dynamics ?

[Ing. Vojtech Spiwok]

>
>Hi everyone
>
>Can entropy be gained via molecular dynamics (it seems to be).
>if that do, is there any literature or example of that. 
>

Methods are nicely described in Introduction of this article:

Estimating entropies from molecular dynamics simulations.
Peter C, Oostenbrink C, Van Dorp A, Van Gunsteren WF.
J Chem Phys. 2004 Feb 8;120(6):2652-61.
DOI: 10.1063/1.1636153

Vojtech Spiwok

>
>thank you very much
>
>
>Zhou Jin ming
>Shanghai Institute of Organic Chemistry
>Computational Chemistry Lab