Date: Thu Jun 03 2010 - 17:41:15 CDT
what you are asking makes no sense. Minimization is basically taking
your system to 0 K so temperature has nothing to do with it.
Fecha: 03-06-2010 15:08
Asunto: namd-l: Minimization at higher temperature
Can we possibly minimize the structure at a higher temperature like 500K?
I minimzed, heater the system from 0 to 300K, equilibrated it, then heated it 300 - 500K. Can I minimize the same system at this final temperature 500K in order to run NPT simulations afterwards? or I would need to min, heat to 500, equil then to the production step
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:23:01 CST