On Fri, Jun 7, 2013 at 11:52 AM, Mark Abraham wrote:
> If you want to suggest fixing any possible problem, please file an issue at
> redmine.gromacs.org
>
There is already a report in redmine with a suggestion on how to deal
with NaNs: http://redmine.gromacs.org/issues/941
On Thu, Jun 6, 2013 a
Don't know, but re-interpreting the old velocities at a new time might not
be fully integrated with things calculated from the old velocities, such as
temperature-coupling quantities. For switching integrators, you will need
to re-equilibrate, so you may as well generate new velocities and avoid th
Hi
I first performed a simulation using leap-frog integrator, which went well
and got the expected results. For post-processing I want velocities at full
time step, but, as per my understanding, leap-frog computes and writes
velocities at half-time step. Therefore, I just changed integrator from
'
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