From: Anna Modzelewska (amodzelewska_at_iimcb.gov.pl)
Date: Thu Jan 19 2006 - 05:08:29 CST
I have some basic questions concerning the NVE ensemble simulation.
1) Is it possible to run the NVE simulation without periodic boundary
conditions? The volume of the box will be somehow controlled or not?
2) If in the configuration file I don't define any control of the pressure
and the temperature, does it mean that it will be the NVE simulation or I
should precise something special?
3) How to perform a simulation in which the temperature will be gradually
growing up? In the User Guide something like temperature rescaling and
reassignment is described, but I don't understand the difference between
these methods and I still don't know how to use them. If I want to heat
the system from 100 to 300K what commands should I add to the conf file?
Thank you for any advices
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