[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.

> Cheers.
> Andre
> University of Cape Town
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-developers-request at gromacs.org.
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

More information about the gromacs.org_gmx-developers mailing list