[gmx-users] g_rotacf

[Ilya Chorny]

Hi David,

trjorder will only allow me to perform the calulation of a certain number 
of water molecules. The problem is that I don't know how many water 
molecules are in the first solvation of my solute at each time point.
I can estimate from the RDF but it would be much  easier just to give 
a distance criteria. I will attempt to write my own analysis using the 
template you provide.

Thanks

Ilya


 
Thu, 26 Feb 2004, David van der Spoel wrote:

> 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.
> > 
> > Ilya
> > 
> > 
> > -----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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