Dear all,
I am trying to perform two heating steps of a protein in water using ntt=9.
For the second step I would like to restart from the positions and
velocities of the first heating step, however using
irest=1, ntx=5,
the temperature doesn't increase throughout the simulation (actually
oscillates and overall decreases a bit). I tested the same system
using the Langevin approach, and I don't experience the same problem,
the temperature restarts from the last value and increases to the
target one.
Have I missed something in the use of the Nosé-Hoover thermostat?
Thank you very much for your time and your help!
Giulia Biffi
Centro de Fisica de Materiales
Donostia - San Sebastián, Spain
attached mail follows:
Dear all,
I am trying to perform two heating steps of a protein in water using ntt=9.
For the second step I would like to restart from the positions and
velocities of the first heating step, however using
irest=1, ntx=5,
the temperature doesn't increase throughout the simulation (actually
oscillates and overall decreases a bit). I tested the same system
using the Langevin approach, and I don't experience the same problem,
the temperature restarts from the last value and increases to the
target one.
Have I missed something in the use of the Nosé-Hoover thermostat?
Thank you very much for your time and your help!
Giulia Biffi
Centro de Fisica de Materiales
Donostia - San Sebastián, Spain
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Received on Thu Feb 17 2022 - 02:30:03 PST
