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
