[gmx-developers] Recalculating forces every N steps

Szilárd Páll pall.szilard at gmail.com
Wed Feb 5 14:26:40 CET 2014

You should be able to use the force flags, I think. These encode what
needs to be done every step (e.g. NS step or not, energy or
force-only), it gets set in do_md and passed to do_force.


On Wed, Feb 5, 2014 at 12:51 PM, Alexander Björling
<alex.bjorling at gmail.com> wrote:
> Hi,
> Our new bonded interaction (at https://gerrit.gromacs.org/#/c/2659/) is very
> expensive to evaluate and gives rise to a force which varies slowly in time.
> I'd like these forces to only be updated every N steps and to remain
> constant in between. What is the proper way to achieve this?
> Best,
> Alex
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