many thanks Vojtech Spiwok!<br><br><br><br>> ><br>> >Hi everyone<br>> ><br>> >Can entropy be gained via molecular dynamics (it seems to be).<br>> >if that do, is there any literature or example of that. <br>> ><br>> <br>> Methods are nicely described in Introduction of this article:<br>> <br>> Estimating entropies from molecular dynamics simulations.<br>> Peter C, Oostenbrink C, Van Dorp A, Van Gunsteren WF.<br>> J Chem Phys. 2004 Feb 8;120(6):2652-61.<br>> DOI: 10.1063/1.1636153<br>> <br>> Vojtech Spiwok<br>> <br>> ><br>> >thank you very much<br>> ><br>> ><br>> >Zhou Jin ming<br>> >Shanghai Institute of Organic Chemistry<br>> >Computational Chemistry Lab<br>> _______________________________________________<br>> gmx-users mailing list<br>> gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> <br><!-- footer --><br><br><br>
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