[gmx-users] what is the force on the energy group when pull code is used?

[Justin Lemkul]

On 7/17/18 6:03 AM, 1185201182 wrote:
> Dear users
>
>
> I am using the pull code  to pull one of molecules in my simulation and the molecule which is pulled is also defined  as an energy group in my mdp file, then I output the force in trr file
>
>
>
> So I wonder if the force on the pulled molecule in the trr file just includes the force from potentials , or it also includes the force from the pull code.

The forces written to the .trr are not decomposed in any way, so it's 
the total force acting on the atom(s) selected. Energy groups have no 
relevance here.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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