[gmx-users] Heating step by step.
Vitaly V. Chaban
vvchaban at gmail.com
Fri Sep 4 23:04:30 CEST 2015
annealing-time: 0.000 0.001 5.000 5.001 10.000 10.001 15.000 ....
annealing-temp: 0 20 20 40 40
60 60 ....
However, your simulation schedule makes little sense physically .
Remember that what you change here of the thermostat's reference
temperature, not your system's temperature.
On Fri, Sep 4, 2015 at 2:04 PM, Dawid das <addiw7 at googlemail.com> wrote:
> Dear Gromacs Experts,
> Is it possible to do following heating of my system:
> increase reference temperature by 20 K every 5 ps of simulation in one run
> until I reach 300 K?
> According to what I found in one of papers, it is possible to do with NAMD.
> Best wishes,
> Dawid Grabarek
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