AMBER Archive (2008)

Subject: AMBER: Heating up

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 27 2008 - 12:29:30 CST

For GB, I was recently advised to start heating up the system to 300K
from about 100K, not from 0K. Now that I am back to explicit
environment for a protein complex (25,000 atoms) partly in a lipidic
membrane, and the whole in TIP3BOX (68,000), where I was used to

 nmropt=1
 /
 &wt type='TEMP0', istep1=0,istep2=35000,
   value1=0.0, value2=300.0
 /
 &wt type='END'
 /

does a similar warning as for GB applies here too?

Thanks
francesco pietra
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu