NVT, NPT, order & combination

From: Zeinab Emami (zemami_at_ku.edu.tr)
Date: Tue Aug 19 2014 - 03:23:26 CDT

Hello NAMD users,

1. We are trying to do soem simulations using NAMD. I noticed that we
SHOULD ALWAYS start the minimization with NPT and then move to NVT (or NVE
e.g.). I am wondering WHY we have to do this transition. Why couldn't we
simply run an NVT simulation directly?
2. For doing and NPT simulation, could we run it directly, or we still
SHOULD start with an NVT minimization and then continue it with the NPT

Thanks in advance,

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:07 CST