Hi Nick,
I haven't looked at the code for a while, and am no longer in direct
communication with the developers, so you are on your own.
I suggest files named 'ene.f90' and 'force.f90' may be worth a look if
they still exist.
Bill
On 9/6/18 5:46 AM, Nikolay N. Kuzmich wrote:
> 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 - 09:30:01 PDT
