Hi
I am analyzing number of solvent atoms within 3.5 Ang of residue No.
164. Following is the ptraj script which I tried to use, but it does not
show any output. 451-585 are number of solvent molecules.
trajin lyzargwat_MD2.crd
distance a164 out a164.out [(:451-585.* <:3.5) & :164]
go
Please let me know where I am making mistake.
Thanks
Abdul Rajjak
-----Original Message-----
From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
Behalf Of E.M.
Sent: Thursday, January 14, 2010 12:41 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Distance analysis
read the manual :)
Shaikh Abdul R S Ramaju wrote:
> Dear Amber Users,
>
>
>
> I would like to do distance analysis between residues and solvent. Say
> for example: how many contact residue 1 makes with solvent
> (organic/water) within distance of 3.5 Ang. This is different than the
> hydrogen bond analysis.
>
>
>
> I am looking forward for your suggestions and kind help.
>
>
>
> Thanks a lot
>
>
>
> Regards
>
> Abdul Rajjak
>
>
>
>
>
>
>
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Received on Wed Jan 13 2010 - 23:30:02 PST
