Hi,
Did you have a time limit on the run-time? It could be that you have just not set the run-time for long enough.
Nadia
________________________________________
From: owner-amber.scripps.edu [owner-amber.scripps.edu] On Behalf Of dpandit.brandeis.edu [dpandit.brandeis.edu]
Sent: 11 June 2008 16:31
To: amber.scripps.edu
Subject: AMBER: Equilibration/Heating - Protein fixed -Problem
Hi Amber Community:
I am trying to perform initial
heating/equilibration for 40 PS keeping the protein restrained. My
protein is a dimer. Based on past emails, I have set tempi = 150 K and
temp0 = 310 K and I am using Langevin dynamics for temperature
regulation. It seems to me my job is not fully done. Please find the
attached output file for details. I am unable to find which parameter
might have caused the problem.
THX
Deepa
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Received on Sun Jun 15 2008 - 06:07:17 PDT
