Dear Steve ,
Thanks for your replay .
Actually the problem is I can not understand the difference between these two commands .
I don’t know which one is ok .
Thanks.
Saeed.
Dear Steve ,
Thanks for your replay .
Actually the problem is I can not understand the difference between these
two commands .
the section in the manual that steve pointed out describes the
difference. ...and it describes _three_ options, not two.
if you want to know more details, you have to read the code and/or
read the papers describing the algorithms.
I don't know which one is ok .
if used correctly, all of them. if your system is too far away from
equilibrium initially, it may be better to start with a fixed volume
and switch to variable volume later, since variable cell integrators
are more sensitive and if your system expands too much intitially
because of that, it can take a long time until equilibrium is reached.
axel.