hi all,
I am trying to run simulated anealing on a protein but everytime i am
getting the error of vlimit exceed. I am running it in vacuume conditions
and according to the archive of mails i also reduced teh force constant
for restraints to 2 ..but still the same thing. can anyone suggest
something.
input file:
&ewald
eedmeth=5,
&end
&cntrl
imin=0, cut=30, nstlim=90000, ntt=1, ntx=1, irest=0,
ntpr=500, ntwx=500, ntwe=500, tempi=10,
ntb=0, ntr=1, dielc=4, vlimit=30,
&end
Input for restrained residues (A1-A166)
2
RES 1 167
END
Input for restrained residues (A182-A276)
2
RES 182 276
END
END
&wt type='TEMP0', istep1=0,istep2=50000,value1=10.0,
value2=500.0, &end
&wt type='TEMP0', istep1=50001,istep2=60000,value1=500.0,
value2=500.0, &end
&wt type='TEMP0', istep1=60001,istep2=70000,value1=500.0,
value2=300.0, &end
&wt type='TEMP0', istep1=70001,istep2=90000,value1=300.0,
value2=300.0, &end
&wt type='TAUTP', istep1=0,istep2=60000,value1=0.5,
value2=0.5 &end
&wt type='TAUTP', istep1=60001,istep2=65000,value1=2.0,
value2=2.0 &end
&wt type='TAUTP', istep1=65001,istep2=70000,value1=0.2,
value2=0.2 &end
&wt type='TAUTP', istep1=70001,istep2=90000,value1=0.5,
value2=0.5 &end
&wt type='END' &end
output::
RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
eedmeth=4: Setting switch to one everywhere
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 4988756
| TOTAL SIZE OF NONBOND LIST = 4988756
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 9.88 PRESS = 0.0
Etot = ************ EKtot = 129.0390 EPtot = ************
BOND = 772.3704 ANGLE = 1001.8422 DIHED = 2404.3438
1-4 NB = 1253.7810 1-4 EEL = 2187.4793 VDWAALS = ************
EELEC = -4664.7256 EHBOND = 0.0000 RESTRAINT = 0.0000
------------------------------------------------------------------------------
vlimit exceeded for step 0; vmax = 2.16726961E+12
vlimit exceeded for step 1; vmax = 1.25533206E+12
vlimit exceeded for step 2; vmax = 53538856.1
vlimit exceeded for step 3; vmax = 445647.94
vlimit exceeded for step 4; vmax = 1058268.05
vlimit exceeded for step 5; vmax = 2.00528168E+11
vlimit exceeded for step 6; vmax = 767387.095
vlimit exceeded for step 7; vmax = 322935852.
vlimit exceeded for step 8; vmax = 17379772.
vlimit exceeded for step 9; vmax = 4566640.04
With regards
Anshul
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Received on Thu May 06 2004 - 12:53:01 PDT
