Re: [AMBER] Calculating volume of the ligand

From: manikanthan bhavaraju <manikanthanbhavaraju.gmail.com>
Date: Wed, 28 Nov 2012 09:51:54 -0600

Thank you. I will look into it.

mani

On Wed, Nov 28, 2012 at 9:43 AM, Joćo Ribeiro <joao.ribeiro.fc.up.pt> wrote:
> Dear Mani,
>
> Take a look to this plugin, MolSpace (http://www.fc.up.pt/PortoBioComp/Software/molspace/Home.html), I think that this can make what you pretend to do.
>
> Best regards
>
> Joćo Ribeiro
> On Nov 28, 2012, at 8:30 AM, manikanthan bhavaraju <manikanthanbhavaraju.gmail.com> wrote:
>
>> Dear All,
>>
>> I have performed 10ns of explicit solvent simulations for the
>> protein+ligand system using ff12SB and Amber12. Now I am want to know
>> the volume occupied by the ligand in the active site as a function of
>> time. I have not found a specific command or module in amber which
>> can perform the task. Can anybody provide me additional information?
>> Is there any external program I can use?
>>
>>
>> Thanks,
>> mani
>>
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Received on Wed Nov 28 2012 - 08:00:04 PST
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