[gmx-developers] Re: g_rotacf and correlation time
David van der Spoel
spoel at xray.bmc.uu.se
Thu Oct 27 13:53:24 CEST 2005
On Thu, 2005-10-27 at 12:11 +0200, andre mabula wrote:
> Hi all,
> I have done a simulation of a cyclic peptide in water and in a
> water/decane box.
> I am now trying to calculate the rotational correlation time using
> g_rotacf. How to proceed exactly? How to write the appropriate index file?
define three Ca that make up a plane and use that.
> University of Cape Town
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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