Re: [AMBER] OpenMM

From: Hai Nguyen <nhai.qn.gmail.com>
Date: Tue, 22 Sep 2015 21:32:39 -0400

On Tue, Sep 22, 2015 at 8:26 PM, Sofia Vasilakaki <svasilak.chem.uoa.gr>
wrote:

> Hi to everyone,
>
> 1. Is there any example of a 'simple' python script to compute energies
> ect using OpenMM? What is the executable ? parmed.py ? There is no example
> in the manual. Any papers?
>

yes, there is:
https://www.google.com/webhp?sourceid=chrome-instant&rlz=1C1CHMO_enUS485US485&ion=1&espv=2&ie=UTF-8#q=openmm%20manual


>
> 2. Is the energy results of OpenMM comparable with MMPB(GB)SA? Can I use
> them in order to double check MMGBSA results?
>
>
OpenMM is not in Amber at all. And it's different package, probably you
should ask OpenMM developers.

Hai



>
> Thank you in advance,
> Sofia V.
>
>
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Received on Tue Sep 22 2015 - 19:00:03 PDT
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