Temp0 is the thermostat temperature.
I recommend looking at the tutorials on the ambermd.org site to see how
heating is carried out, and a good relaxation protocol. Typically you want
to do this slowly, not all at once.
On Thu, Nov 13, 2025, 7:19 AM Antti Salo via AMBER <amber.ambermd.org>
wrote:
> Hello Amber people!
>
> 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.
>
> This is my input file:
> ________________________________
>
> &cntrl
> imin = 0,
> nstlim = 400000,
> dt = 0.001,
> ntx = 1,
> irest = 0,
> ig = -1,
> ntwx = 5000,
> ntwv = -1,
> ioutfm = 1,
> ntxo = 2,
> ntpr = 5000,
> ntwr = 5000,
> iwrap = 0,
> nscm = 0,
> ntc = 2,
> ntf = 2,
> ntb = 1,
> cut = 8.0,
> ntt = 3,
> gamma_ln = 5,
> temp0 = 0.0,
> tempi = 298.0,
> ntr = 1,
> restraintmask = ":1-837&!.H=",
> restraint_wt = 5.0,
> /
>
> ________________________________
> I have tried with 0 and 100K as temp0, but the system stays stuck in the
> initial temperature.
>
> This is from the output file:
> NSTEP = 400000 TIME(PS) = 400.000 TEMP(K) = 0.00 PRESS =
> 0.0
> Etot = -565664.2437 EKtot = 0.2269 EPtot =
> -565664.4706
> BOND = 463.8658 ANGLE = 2024.7437 DIHED =
> 3516.5485
> UB = 0.0000 IMP = 0.0000 CMAP =
> 730.5271
> 1-4 NB = 2590.1816 1-4 EEL = 29144.5279 VDWAALS =
> 81696.5859
> EELEC = -686026.0488 EHBOND = 0.0000 RESTRAINT =
> 194.5978
> EAMBER (non-restraint) = -565859.0684
>
> ------------------------------------------------------------------------------
>
> Any idea how this could be fixed? I would like to avoid starting the
> minimization from the target temperature, but if this is the only solution
> then it has to do.
>
> Thanks,
> Antti
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Nov 13 2025 - 05:00:03 PST
