[gmx-users] Add new integrator

Michael Shirts mrshirts at gmail.com
Tue Aug 11 20:04:31 CEST 2015

Adding an integrator for your own work is hard but doable, especially
if you don't need it parallelized.  Look at the do_update_X routines
for examples.   It will be harder for 5th/6th order since you probably
need values of the forces for times in the past, which are not
automatically stored in gromacs -- you'll have to add arrays to store
them yourself (which will get rather hard with parallelization).

Adding something that other people could use as a general release --
probably not something you would want to try now. Some plans in the
works to make it easier, but it will be a few months at the soonest.

Just wondering about adding predictor/corrector integrators.  They
tend to be quite bad over longer time scales.  Is there a particular

On Tue, Aug 11, 2015 at 1:24 PM, Eric Smoll <ericsmoll at gmail.com> wrote:
> Hello GROMACS users,
> I am interested in adding a fifth/sixth order predictor/corrector
> integrator to GROMACS. Is this possible? If so, any guidance on which files
> need to be updated is much appreciated.
> Best,
> Eric
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