Dear Ross,
Hello, I have tried as you mentioned in the previous mail using the bugfix.35. It seems that everything works fine and I can get the mulliken charges for the last step. The following is the last part of output file. Thank you very much.
Kijeong.
....
NSTEP = 200000 TIME(PS) = 500.000 TEMP(K) = 304.41 PRESS = 0.0
Etot = -11441.5628 EKtot = 2670.4535 EPtot = -14112.0163
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2164.4904
EELEC = -16163.6316 EHBOND = 0.0000 RESTRAINT = 0.0000
AM1ESCF= -112.8752
Ewald error estimate: 0.1302E-01
------------------------------------------------------------------------------
Atomic Charges for Step 200000 :
Atom Element Mulliken Charge
1 H 0.140
2 C -0.259
3 H 0.100
4 H 0.108
5 C 0.339
6 O -0.522
7 N -0.316
8 H 0.267
9 C -0.002
10 H 0.168
11 C -0.235
12 H 0.085
13 H 0.122
14 H 0.097
15 C 0.317
16 O -0.524
17 N -0.361
18 H 0.265
19 C -0.086
20 H 0.077
21 H 0.127
22 H 0.095
Total Mulliken Charge = 0.000
A V E R A G E S O V E R 200000 S T E P S
NSTEP = 200000 TIME(PS) = 500.000 TEMP(K) = 300.41 PRESS = 0.0
Etot = -11433.6210 EKtot = 2635.3578 EPtot = -14068.9788
BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = 2090.9515
EELEC = -16060.2647 EHBOND = 0.0000 RESTRAINT = 0.0000
AM1ESCF= -99.6656
Ewald error estimate: 0.1342E-01
....
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Received on Sun Apr 22 2007 - 06:07:30 PDT
