VMD-L Mailing List

From: ban arn (ban.arn_at_gmail.com)
Date: Tue Feb 01 2011 - 10:25:52 CST

Dear VMD users,

I tried this command & its works

set sel [atomselect top "water within 3 of resid 293 113"]
$sel num

It gives number of water molecules for one snapshot.

But, I have to loop over the same to all snap shots & get output as txt file.

I am not familiar with tcl scritping.

Kindly advice.

Many Thanks
Balaji

On Tue, Feb 1, 2011 at 4:12 PM, Jérôme Hénin <jhenin_at_ifr88.cnrs-mrs.fr> wrote:
> Hi Balaji,
>
> Try something like this in the console:
> [atomselect top "name OH2 and same residue as within 4 of protein"] num
>
> Cheers,
> Jerome
>
> On 1 February 2011 15:56, ban arn <ban.arn_at_gmail.com> wrote:
>> Dear VMD users
>>
>> I would like to count number of water molecules within the selection
>> of residues.
>>
>> Is there any vmd script available for doing the same for all frames.
>>
>> Kindly advice.
>>
>> Many Thanks
>> Balaji
>>
>