Re: Minimization at higher temperature

From: felmerino_at_uchile.cl
Date: Thu Jun 03 2010 - 17:41:15 CDT

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Hey,

what you are asking makes no sense. Minimization is basically taking
your system to 0 K so temperature has nothing to do with it.

best

felipe

----Mensaje original----

De: rtoubar_at_yahoo.com

Fecha: 03-06-2010 15:08

Para: "namd-l"<namd-l_at_ks.uiuc.edu>

Asunto: namd-l: Minimization at higher temperature

Hi,

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

Thanks

Rabab Toubar

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