AMBER Archive (2007)

Subject: AMBER: Heating the system prior to production run

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Fri Feb 09 2007 - 15:28:08 CST

Dear All,

I have a general question on heating the system prior to a production run.
I have a small RNA structure, which is an 8-mer (duplex). When I do an
explicit solvent simulation on this system, without heating the system
(temp is always set to 300 K), I do not see any errors. People do heat
their system prior to a production run; and I am curious if 'heating'
is expected (or not expected) to be an issue on a system like this big.
Normally, I would not expect any problem on any system if the simulation
is run enough. I would like to know if there is any article/journal
written on this issue; the importance of 'heating' the system prior to a
production run. Thanks in advance.

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - University of Rochester      -				-
  - Hutchison Hall, # B10        -				-
  - Rochester, NY 14627-0216     - Ph.:(585) 275 67 66 (Office)	-
  - http://www.pas.rochester.edu/~yildirim/			-
  ---------------------------------------------------------------

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