VMD-L Mailing List

From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Tue Feb 01 2011 - 11:19:15 CST

On 1 February 2011 17:25, ban arn <ban.arn_at_gmail.com> wrote:
> 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.

Not exactly - at least not if your file contains hydrogen atoms.

Jerome

> 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
>>>
>>
>