AMBER Archive (2008)

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

From: dpandit_at_brandeis.edu
Date: Wed Jun 11 2008 - 10:31:40 CDT

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


-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu