[gmx-users] dump current rlist in cpt

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 21 10:16:44 CET 2014


On Fri, Nov 21, 2014 at 5:25 AM, Johnny Lu <johnny.lu128 at gmail.com> wrote:

> Hi.
> is it possible to check current rlist, and vdw cut-off in a cpt file.

In the Verlet scheme, rlist is generally not a fixture, so no. The vdw
cut-off is supposed to be, so yes.

I want to know if the big energy jump upon extending/continuing/restarting
> simulation with gromacs 4.6.7 is caused by the load balancing bug (
> http://redmine.gromacs.org/issues/1603)

It can't be, the problem was introduced during a feature present only in


> Thank you.
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