AMBER Archive (2008)

Subject: AMBER: equilibration of peptide

From: tushar garud (tushar.garud07_at_gmail.com)
Date: Fri Mar 21 2008 - 23:02:25 CDT

Dear all,
I am new to amber.
I am studying dynamics of a peptide which is of 32 amino acid.
I minimized, heated and equilibrated it with implicit solvent(igb=2) and
shake on (ntc=ntf=2).
Graph of total energy after equilibration was deviating between -100 to
-300. Can I say it has been equilibrated?
Regards,
Tushar.

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu