[gmx-users] Fwd: analysis of osmolyte at particular distance from backbone

[Mark Abraham]

Hi,

So, you want to make a selection according to a geometric criterion, which
is what gmx select does.

Mark

On Mon, Apr 3, 2017 at 10:12 AM ISHRAT JAHAN <jishrat17 at gmail.com> wrote:

> i want to calculate number of water molecule within given distance from
> protein.
>
>
> On Mon, Apr 3, 2017 at 1:20 PM, Mark Abraham <mark.j.abraham at gmail.com>
> wrote:
>
> > Hi,
> >
> > It's not clear to me what you actually want, or why trjorder is even a
> > possible tool for the job. Look at
> > http://manual.gromacs.org/documentation/2016/user-guide/cmdline.html and
> > find something useful.
> >
> > Mark
> >
> > On Mon, Apr 3, 2017 at 9:46 AM ISHRAT JAHAN <jishrat17 at gmail.com> wrote:
> >
> > > ---------- Forwarded message ----------
> > > From: ISHRAT JAHAN <jishrat17 at gmail.com>
> > > Date: Fri, Mar 31, 2017 at 12:51 PM
> > > Subject: analysis of osmolyte at particular distance from backbone
> > > To: gmx-users at gromacs.org
> > >
> > >
> > > Dear all,
> > >
> > > I want to calculate the number of osmolyte molecule at particular
> > distance
> > > from backbone with respect to residue.I have tried the command trjorder
> > but
> > > it gives the number of osmolytes w.r.t time and i want it w.r.t
> residue.
> > > Can anyone help me how to calculate this.
> > > Thanks in advance
> > > --
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