[gmx-users] Is it possible to output the force/energy associated with each position restraint?

[Mark Abraham]

Only by constructing matching .tpr and trajectory subsets (tpbconv -n and
trjconv -n) and then using mdrun -rerun to get the position restraint
re-calculation to refer to only one.

Mark


On Thu, Feb 20, 2014 at 4:28 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 2/19/14, 7:39 PM, Ling Liu wrote:
>
>> Say I have five atoms that have position restraints in a system. I
>> understand
>> that I can output the total energy associated with all position restraints
>> using g_energy. But is there a way to output energy (0.5*k*dx^2) or force
>> (k*dx) that is associated with each of these five position restraints.
>>
>>
> Not individually, but it's a trivial calculation to do based on
> displacements over time.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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