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
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Received on Fri Dec 05 2008 - 18:00:41 PST
