AMBER Archive (2007)

Subject: AMBER: RE: RE: AMBER: QMMM with printcharges

From: Kijeong Kwac (pine994_at_naver.com)
Date: Thu Apr 19 2007 - 10:42:38 CDT


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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