Dear AMBER
When I do restrain on my protein residue during heating step it gives me the following error:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -134725.7151 EKtot = 0.0000 EPtot = -134725.7151
BOND = 85.3347 ANGLE = 432.0654 DIHED = 1538.9900
1-4 NB = 566.6409 1-4 EEL = 7559.2252 VDWAALS = 22730.5512
EELEC = -167638.5224 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.9061E-04
------------------------------------------------------------------------------
vlimit exceeded for step 4; vmax = 20.9556
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 2 1286 2654 2660
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
--------------------------
This is my input file:
Heating Step of MMP3 (MMMM): stage-1
&cntrl
imin= 0,
irest=0,
NTX=1,
ntb= 1,
NTPR=500,
NTWX=500,
NTWR=500,
ntr=1,
Tempi=00.0,
Temp0=50.0,
NTT=3,
gamma_ln=1.0,
NTC=2,
NTF=2,
cut= 12.0,
nstlim=2500,
dt=0.002
/
Keep Protein and inhibitor fixed with weak restraints
10.0
RES 1 177
END
END
--------
Also, I decreased my restrain to 5, and I got the same error.
Any suggestions would welcome;
Thanks in advacne;
Sincerely;
M. Ibrahim
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Received on Sat Jul 11 2009 - 18:05:42 PDT
