On Thu, Nov 13, 2025, Antti Salo via AMBER wrote:
>
>I am trying to heat up my system during initial relaxation of mobile molecules.
>However, it seems like the system will not heat up from the initial
>temperature to the target temperature.
> temp0 = 0.0,
> tempi = 298.0,
Looks like you have these backwards: you probably want the initial
temperature (tempi) to be zero, and the target temperature (temp0) to be
298. No matter what initial temperature you set, if you set temp0=0.0,
after 40000 steps you will end up with a temperature very near zero.
I support Carlos' suggestion: use established equilibration protocols,
unless you are sure that you need to make some changes.
....dac
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Received on Thu Nov 13 2025 - 10:30:03 PST
