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 Wed Sep 05 2018 - 01:30:02 PDT
