David van der Spoel
spoel at xray.bmc.uu.se
Thu Feb 26 09:14:01 CET 2004
On Thu, 2004-02-26 at 08:05, Ilya Chorny wrote:
> I want to see if the water molecules rotate faster or slower in the
> first solvation shell of my solute.
then you have to do it in two steps with trjorder first. g_rotacf does
not know about these things.
> -----Original Message-----
> From: gmx-users-admin at gromacs.org [mailto:gmx-users-admin at gromacs.org]
> On Behalf Of David
> Sent: Wednesday, February 25, 2004 10:36 AM
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] g_rotacf
> On Wed, 2004-02-25 at 19:42, Ilya Chorny wrote:
> > Hello,
> > I would like to add a -shell option to g_rotacf. Can anyone provide me
> > with a starting point?
> what do you mean? g_rotacf computes rotational correlation for molecules
> > Thanks
> > Ilya
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David van der Spoel, PhD, Assist. 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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