|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Mon, 11 Dec 2017 14:28:03 -0500|
so what does this tell you about where the problem with your input could be?Actually, I remember that in NVT as well as NPT ensembles, damping factor value usually caused larger expansion and shrinkage in the atomic structure rather than NVE ensembles. Therefore, I guess the atomic larger fluctuations caused by thermostating may cause atoms to loose and consequently this Error.
i don't think so. the explanation for that is different. but it is a good sign, as it indicates that your initial structure is very close to the minimal, i.e. 0K geometry.So, Maybe it is better to apply atomic basics with higher precision accuracy.