AMBER Archive (2006)

Subject: AMBER: Temperature not rising enough during simulated annealing

From: Adam Pelzer (
Date: Thu Sep 14 2006 - 22:30:12 CDT

Dear AMBER users,
 I am trying to do a simulated annealing run on a protein polymer, and as a test run I ran a simple job in which I tried to heat the system to 700 K over the course of 1 ps. For some reason the temperature only rose to 450 K. Could the size of my system be the problem (2700 protein residues, 50000 water residues)? If anyone has any suggestions on how to make this simulated annealing process work I would be very grateful. Here is the input file that I used:
   restraintmask=':1-382, 2293-2674',
  &wt type='TEMP0', istep1=0, istep2=1000, value1=0, value2=700,/
  &wt type='TAUTP', istep1=0, istep2=1000, value1=0.2, value2=0.2,/
  &wt type='END'/
 Thank you in advance for any input.
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