[gmx-users] potential energy ACF

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 2 09:32:04 CEST 2008

Vitaly Chaban wrote:
> Hello,
> Please give me a hint. Is it possible to calculate an autocorrelation
> function of interaction energy between some groups in a system using
> gromacs standard tools?
> For example, ACF of interaction energy between protein and water.
> Thanks.

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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