AMBER Archive (2008)

Subject: RE: AMBER: Equilibration/Heating - Protein fixed -Problem

From: Vahdati N. (
Date: Wed Jun 11 2008 - 12:38:50 CDT

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.

From: [] On Behalf Of []
Sent: 11 June 2008 16:31
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.


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