AMBER Archive (2007)

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

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Apr 19 2007 - 11:42:15 CDT

Hi Kijeong,
 
Okay, thanks for the report... I'll add this bugfix to the amber website...
 
All the best
Ross
 

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From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Kijeong Kwac
Sent: Thursday, April 19, 2007 08:43
To: amber_at_scripps.edu
Subject: AMBER: RE: RE: AMBER: QMMM with printcharges

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.

 

<md1am_0.out>

 

....

 

 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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