[gmx-users] Not all snapshots are written to trr during minimization

[David van der Spoel]

Den 2019-08-18 kl. 17:10, skrev Dawid das:
> Dear All,
> 
> I noticed that after my minimization run I have less snapshots in trr than
> I expected.
> For instance, the structure is written every 126-127 steps (plus the last
> one)
> even though my mdp file states
> 
> nstxout         = 100
> 
> Best wishes,
> Dawid Grabarek
> 
Only writes when the energy goes down.

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se