VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sun Sep 22 2013 - 13:55:35 CDT

please always copy the mailing list on your replies.

On Sun, Sep 22, 2013 at 8:04 PM, Subrata Paul <paul.subrata34_at_gmail.com> wrote:
> I have used AMBER 12 to simulate my system.

what the hell does it matter?

> Is their any software to calculate this from the amber generated trajectory?

i am not google

> Is vmd can do that ?

probably.

> how?

by writing a script to do this based on the parameters that you
consider reasonable to define a cluster.

axel.

> On Sun, Sep 22, 2013 at 8:57 PM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:
>>
>> On Sun, Sep 22, 2013 at 3:50 PM, Subrata Paul <paul.subrata34_at_gmail.com>
>> wrote:
>> >
>> > Is it possible to calculate the water cluster analysis from amber
>> > trajectory
>> > ?
>>
>> sure, why not? what does it matter which software you use to do the
>> simulation.
>>
>> > if possible, How?
>>
>> by writing a software to do this based on the parameter that you
>> consider reasonable to define a cluster.
>>
>> > Is their any script to calculate this ?
>>
>> probably.
>>
>> axel.
>>
>> >
>> > --
>> > With Best Regards
>> > Subrata
>> > PhD Student
>> > Dept of Chemistry.
>> > IIT G
>> >
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> International Centre for Theoretical Physics, Trieste. Italy.
>
>
>
>
> --
> With Best Regards
> Subrata
> PhD Student
> Dept of Chemistry.
> IIT G
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.