Ok yes, I got that.
I should have made it clearer.
The minimization actually run for 100 steps and did not converge.
But that is a different issue.
My probelm is that it run for 100 steps according to the log file, but
there are only 85 frames in the trajectory file even though nstxout was
set t
On Fri, Aug 29, 2014 at 10:05 AM, Oliver Schillinger <
o.schillin...@fz-juelich.de> wrote:
> Hi,
> when I minimize a system for 100 steps with nstxout set to 1 I expect to
> get a trajectory with 100 frames.
>
nsteps is the maximum number of steps. If mdrun decides it can't make
further progress,
Hi,
when I minimize a system for 100 steps with nstxout set to 1 I expect to
get a trajectory with 100 frames.
However, gmxcheck reports 85 frames only and prints several weird
messages that several timesteps don't match.
Why is that?
Tested with gromacs 4.6.5 and 5.0, serial run as well as a p
