[gmx-users] using constant velocities during simulation

Mark Abraham mark.j.abraham at gmail.com
Mon Apr 9 18:59:17 CEST 2018


I don't follow. Constant velocities can't be consistent with a dynamical
simulation with forces between particles.


On Fri, Apr 6, 2018, 19:30 Qasim Pars <qasimpars at gmail.com> wrote:

> Dear users,
> I would like to use the constant velocities for all the atoms of both
> protein and ligand during all the simulation steps (EM, NVT, NPT and MD).
> Do you know how I can do that with GROMACS? In this case, the COM, the
> linear momentum and angular momentum of both groups wouldn't change during
> the simulation and the internal motions still would retain. However, using
> constant velocities won't alter the statistical consistency of the
> simulations...
> Thanks.
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