On Tue, Jun 3, 2014 at 2:17 AM, Robin Jain <robinjain.chem.gmail.com> wrote:
> Dear all,
> I am simulating a organic molecule having a carbonyl group in 437 methanol.
> Now i want to see the density distribution of some closest hydrogen of
> methanol molecule around the oxygen of my organic molecule. for this i use
> grid command as follows
>
>
>
>
>
> *trajin x.mdcrd 1 last 1center :1 massimage centerrms first mass out rms
> :1grid out.xlpor 50 0.5 50 0.5 50 0.5 :MOH.HO1 max 0.2 origin
> smoothdensity
> 0.5*
>
> Please help me in this regard.
>
How can we possibly help? You haven't even asked a question. Also, it
sounds to me like you want a radial distribution function rather than a
density grid, anyway.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Tue Jun 03 2014 - 06:00:03 PDT
