My heating process proceeds only one ster before stoping, and no warning message appeard in the output file. This is the lase few lines of the output file,
| # of SOLUTE degrees of freedom (RNDFP): 74358.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| NDFMIN = 74358. NUM_NOSHAKE = 0 CORRECTED RNDFP = 74358.
| TOTAL # of degrees of freedom (RNDF) = 74358.
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 1631015
| TOTAL SIZE OF NONBOND LIST = 11550524
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0
Etot = -156610.0437 EKtot = 0.0000 EPtot = -156610.0437
BOND = 171.1398 ANGLE = 584.1696 DIHED = 3001.2537
1-4 NB = 1024.2270 1-4 EEL = 8815.2086 VDWAALS = 29486.5644
EELEC = -199692.6067 EHBOND = 0.0000 RESTRAINT = 0.0000
Ewald error estimate: 0.1163E-03
------------------------------------------------------------------------------
This is input file
HRP-H2O2 heat
&cntrl
imin=0, irest=0, ntx=1, ntb=1,
cut=10.0, ntr=1, ntc=2, ntf=2,
tempi=0.0, temp0=300.0, ntt=3,
ig=-1, gamma_ln=2.0, nstlim=20000,
dt=0.002, ntpr=100, ntwx=100, ntwr=1000
/
Keep Protein fixed
10.0
RES 1 309
END
END
In addition, my system had been minimized (three minimization), and I have check the structure of the system with "check" commond of cpptraj , and no two atoms sit too closely. Anyone can give me some useful suggestions to solve this problem?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Nov 10 2014 - 05:30:03 PST
