Dear Bill,
thank you for the answer.
Just to make it clear: is it possible to do compute and extract them with
the current code
or should any changes be submitted?
If yes, where should I edit the code?
Kind regards,
Nick
Message: 6
Date: Wed, 5 Sep 2018 01:17:52 -0700
From: Bill Ross <ross.cgl.ucsf.edu>
Subject: Re: [AMBER] Restraining forces for atoms
To: amber.ambermd.org
Message-ID: <bcdcb57d-76bc-22b4-dc6f-1ff036cedf73.cgl.ucsf.edu>
Content-Type: text/plain; charset=utf-8; format=flowed
I bet the restraint forces are calculated in a separate loop, so you
could use the forces from there on the fly perhaps. Starting from a
trajectory file, maybe there's a way to read them and calc energies at
each step, but I doubt it would do forces.
Either way, I suspect you will be reading code.
Bill
On 9/5/18 1:06 AM, Nikolay N. Kuzmich wrote:
> Dear Amber experts,
>
> how is it possible to compute restraining forces for the restrained atoms
> in the system from an MD trajectory?
>
> Thank you in advance,
> Nick
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Received on Thu Sep 06 2018 - 06:00:03 PDT
