S. Alireza B wrote
> It appears that my solid phase completely melts after 700 ps. Please see
> the video below.
> http://www.youtube.com/watch?v=6iidpiivVRI&feature=youtu.be
> Can I conclude that my solid phase is not really far from the equilibrium
> as it does not suddenly melt/collapse?
Yes,
S. Alireza B wrote
> My concern is that at the end of my 0.5 ns NVT run the T is ~300K;
> however,
> at the first step of my NVE, when no forces has exerted on unfrozen
> molecules yet, the T appears to be ~185K!
Your explanation of this issue given in the first post sounds very
meaningful. From g
S. Alireza B wrote
> During this run we freeze the solid phase in
> all three dimensions. We then take the final configuration of this run,
> unfreeze the solid phase, and subject it to a long NVE simulation to study
> the dissociation of the solid phase...
>
> ... the temperature keeps increasing
3 matches
Mail list logo
