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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Received on Thu Nov 13 2025 - 04:30:03 PST
