|From:||Jonathan Severin <jseverin@...5349...>|
|Date:||Mon, 19 Jun 2017 15:43:07 +0200|
Thank you for the advice. I was doing more or less what you describe, but in 2 separate phases: first the NPT, then some post process analysis to identify the correct volume and then a new run at constant volume. But it is somehow inconvenient to have 2 separate phases for one simulation (especially given the queueing time on HPC clusters...). I hope to find a way to do the window averaging and conditional switch to NVE in an automated process.
Le 16/06/2017 à 20:57, Axel Kohlmeyer a écrit :