AMBER Archive (2008)

Subject: AMBER: Heating up

From: Francesco Pietra (
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

 &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?

francesco pietra
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