Hello,
I am working on protein-DNA complex, and while doing equilibration I'm
getting vlimit error...
So, I have generated .prmtop, inpcrd from tleap (without any error just
warnings of close contacts )
Now I'm
1. minimizing the system( cycle 10000), then Heating (rm to 298K quickly,
25000) and NVT ( NPT . 298K,) all with restrain 10 (on the solute atoms)
2. Again minimizing the system( cycle 10000), then Heating (rm to 298K
quickly, 25000) and NVT ( NPT . 298K,) all with restrain 2 (on the solute
atoms) this time
3. This time I'm not using restain in minimization or equilibration,
This is the file for gradual heating and equlibration NVT)
'''
rm to 298K slowly,
&cntrl
imin = 0, ntx = 1, irest = 0,
ntpr = 1000, ntwx = 1000, ntwe = 0,
ntc = 2, ntf = 2, ntb = 1,
nstlim = 300000, dt =0.002,
nmropt = 1, ntt = 3, gamma_ln = 2.0,
ntp = 0, taup = 0.2, pres0 =1.0,
&end
&wt type='TEMP0', istep1=0, istep2=50000, value1=10., value2=100., &end
&wt type='TEMP0', istep1=50001, istep2=150000, value1=100., value2=100.,
&end
&wt type='TEMP0', istep1=150001, istep2=200000, value1=100., value2=298.,
&end
&wt type='TEMP0', istep1=200001, istep2=300000, value1=298., value2=298.,
&end
&wt type='END' &end
'''
I'm getting this error of vlimit exceeded
vlimit exceeded for step 223546; vmax = 34.0225
vlimit exceeded for step 223547; vmax = 204.7433
PLease help me out how should I resolve this.
Thankyou
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Received on Fri Oct 10 2025 - 00:30:02 PDT
