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

[zjim]

many thanks 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
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