Hi Amber users,
I am trying to equlibrate a protein structure and I have got the following
error
-----------------------
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -75506.0178 EKtot = 0.0000 EPtot = -75506.0178
BOND = 34481.4693 ANGLE = 415.2692 DIHED = 903.4396
1-4 NB = 948.4239 1-4 EEL = 6679.2911 VDWAALS = 12987.2993
EELEC = -131921.2101 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1421E-02
vlimit exceeded for step 2 ; vmax = 24.48541998723091
vlimit exceeded for step 3 ; vmax = 35.95753378509406
vlimit exceeded for step 4 ; vmax = 77.34057453092329
vlimit exceeded for step 5 ; vmax = 91.32961951303912
vlimit exceeded for step 6 ; vmax = 31.87861489298826
.....................
.............
-------------------------
I have searched in google for this error and have tried all the possible
errors mentioned .
1. the minimization went fine.
2. periodic box is correct.
3. checked for overlapping of molecules
4. i am using constant volume i.e. ntb=1
5. i am trying to increase temp in steps of 50k
6. i have increased the vlimit value (not sure whether this helps!)
and i still get the same error. Below is the input file that i used
--------------------
&cntrl
imin = 0, irest = 0, ntx = 1,
nstlim = 10000, nsnb = 25,
vlimit = 20,
tempi = 0.0, temp0 = 50.0, ntpr = 100,
ntt = 1, npscal = 1, ntb = 1, ntp = 0, taup = 0.2,
ntc = 2, ntf = 2, cut = 8.0, scee = 1.2,
ntwx= 100, ntwe = 100, ntwv = 100,
&end
END
END
----------------------
Can someone help me with this please
Regards,
-Venkat
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Received on Wed Mar 24 2004 - 18:53:00 PST
