1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b2   February 15, 2008   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.28-17-generic(x86_64)@morgan.ucsd.
                 Created on  3/15/10 at  9:28:48 by user: rok         

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * APBS_MD.INP
 RDTITL> * EXTERNAL FILES: TOP_ALL22_PROT.INP, PAR_ALL22_PROT.INP AND RADIUS.STR
 RDTITL> * $ID: APBS_MD.INP,V 1.2 2005/06/20 21:40:02 ROK EXP $
 RDTITL>  
  
 CHARMM>     
  
 CHARMM>    if ?apbs .ne. 1 then stop
 RDCMND substituted energy or value "?APBS" to "1"
 Comparing "1" and "1".
 IF test evaluated as false.  Skipping command
  
 CHARMM>     
  
 CHARMM>    stream datadir.def
 VOPEN> Attempting to open::datadir.def::
 OPNLGU> Unit 99 opened for READONLY access to /home/rok/Sandbox-100309/iapbs/modules/CHARMM/examples/datadir.def

                    INPUT STREAM SWITCHING TO UNIT    99
 RDTITL> * CHARMM TESTCASE DATA DIRECTORY ASSIGNMENT
 RDTITL> * $ID: DATADIR.DEF,V 1.2 2005/05/24 04:51:09 ROK EXP $
 RDTITL> FASTER ON
 Parameter: IN1 <- "" <empty>
  
 CHARMM>    faster on
 MISCOM> FAST option: EXPANDED (limited fast routines)
  
 CHARMM>    set 0 data/     ! input data directory
 Parameter: 0 <- "DATA/"
  
 CHARMM>    set 9 scratch/  ! scratch directory
 Parameter: 9 <- "SCRATCH/"
  
 CHARMM>    return
 VCLOSE: Closing unit   99 with status "KEEP"

                    RETURNING TO INPUT STREAM     5
  
 CHARMM>     
  
 CHARMM>    open read card unit 11 name @0top_all22_prot.inp
 Parameter: 0 -> "DATA/"
 VOPEN> Attempting to open::data/top_all22_prot.inp::
 OPNLGU> Unit 11 opened for READONLY access to /home/rok/Sandbox-100309/iapbs/modules/CHARMM/examples/data/top_all22_prot.inp
  
 CHARMM>    read rtf card unit 11
 MAINIO> Residue topology file being read from unit  11.
 TITLE> *>>>>>>>>CHARMM22 ALL-HYDROGEN TOPOLOGY FILE FOR PROTEINS <<<<<<
 TITLE> *>>>>>>>>>>>>>>>>>>>>> AUGUST 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
 TITLE> *>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<
 TITLE> *>>>>>> 410-706-7442 OR EMAIL: ALEX,MMIRIS.AB.UMD.EDU  <<<<<<<<<
 TITLE> *
  
 CHARMM>    close unit 11
 VCLOSE: Closing unit   11 with status "KEEP"
  
 CHARMM>     
  
 CHARMM>    open read card unit 11 name @0par_all22_prot.inp
 Parameter: 0 -> "DATA/"
 VOPEN> Attempting to open::data/par_all22_prot.inp::
 OPNLGU> Unit 11 opened for READONLY access to /home/rok/Sandbox-100309/iapbs/modules/CHARMM/examples/data/par_all22_prot.inp
  
 CHARMM>    read para card unit 11

          PARAMETER FILE BEING READ FROM UNIT 11
 TITLE> *>>>> CHARMM22 ALL-HYDROGEN PARAMETER FILE FOR PROTEINS <<<<<<<<<<
 TITLE> *>>>>>>>>>>>>>>>>>>>>>> AUGUST 1999 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
 TITLE> *>>>>>>> DIRECT COMMENTS TO ALEXANDER D. MACKERELL JR. <<<<<<<<<
 TITLE> *>>>>>> 410-706-7442 OR EMAIL: ALEX,MMIRIS.AB.UMD.EDU  <<<<<<<<<
 TITLE> *
 PARMIO> NONBOND, HBOND lists and IMAGE atoms cleared.
  
 CHARMM>    close unit 11
 VCLOSE: Closing unit   11 with status "KEEP"
  
 CHARMM>     
  
 CHARMM>    read sequence ALA 1
  
 CHARMM>    generate ALAD first ACE last CT3 setup warning
 THE PATCH 'ACE' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CT3' WILL BE USED FOR THE LAST  RESIDUE
 ** WARNING ** BOND NOT FOUND FOR RESIDUE   1 ALA   .
 ATOMS "C     " "+N    " WERE REQUESTED.
 ** WARNING ** IMPROPER NOT FOUND FOR RESIDUE   1 ALA   .
 ATOMS "N     " "-C    " "CA    " "HN    " WERE REQUESTED.
 ** WARNING ** IMPROPER NOT FOUND FOR RESIDUE   1 ALA   .
 ATOMS "C     " "CA    " "+N    " "O     " WERE REQUESTED.
 GENPSF> Segment   1 has been generated. Its identifier is ALAD.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        1
         Number of atoms         =       22   Number of groups     =        6
         Number of bonds         =       21   Number of angles     =       36
         Number of dihedrals     =       42   Number of impropers  =        4
         Number of cross-terms   =        0
         Number of HB acceptors  =        2   Number of HB donors  =        2
         Number of NB exclusions =        0   Total charge =    0.00000
  
 CHARMM>     
  
 CHARMM>    read coor card
          SPATIAL COORDINATES BEING READ FROM UNIT  5
 RDTITL> * ALAD
 RDTITL> *
  
 CHARMM>     
  
 CHARMM>    coor orient

 ORIENT THE COORDINATES TO ALIGN WITH AXIS

 MOMENTS
     17.95397262     -8.67369571     19.57000165
                     58.09459225    -46.69084467
                                    111.17834589

 Transpose of the rotation matrix
     0.853685   -0.492562    0.169129
     0.475503    0.869659    0.132626
    -0.212411   -0.032800    0.976630
 CENTER OF ATOMS BEFORE TRANSLATION     1.48591     5.53196    -4.24329
 AXIS OF ROTATION IS  0.157009 -0.362127 -0.918810  ANGLE IS   31.79

 ALL COORDINATES ORIENTED IN THE MAIN SET BASED ON SELECTED ATOMS.

  
 CHARMM>     
  
 CHARMM>    PBEQ
 
   Calculations with the Poisson-Boltzmann Equation 
 
  
   PBEQ>    ! set optimized values for radii, necessary for solvation
   PBEQ>    ! forces calculation
   PBEQ>       set factor 0.939
 Parameter: FACTOR <- "0.939"
  
   PBEQ>       set sw     0.4
 Parameter: SW <- "0.4"
  
   PBEQ>       stream @0radius.str
 Parameter: 0 -> "DATA/"
 VOPEN> Attempting to open::data/radius.str::
 OPNLGU> Unit 99 opened for READONLY access to /home/rok/Sandbox-100309/iapbs/modules/CHARMM/examples/data/radius.str

                    INPUT STREAM SWITCHING TO UNIT    99
 RDTITL> * ATOMIC RADIUS DERIVED FROM SOLVENT ELECTROSTATIC CHARGE DISTRIBUTION
 RDTITL> * TESTED WITH FREE ENERGY PERTURBATION WITH EXPLICIT SOLVENT
 RDTITL> * AUTHORS:  MAFALDA NINA, DMITRII BELOGV, AND BENOIT ROUX
 RDTITL> * UNIVERSITY OF MONTREAL, JUNE 1996.
 RDTITL> * M. NINA AND B. ROUX. ATOMIC RADII FOR CONTINUUM ELECTROSTATICS CALCULATIONS BASED ON
 RDTITL> * MOLECULAR DYNAMICS FREE ENERGY SIMULATIONS. J. PHYS. CHEM. B 101: 5239-5248 (1997).
 RDTITL> *
 Parameter: IN1 <- "" <empty>
  
   PBEQ>     
  
   PBEQ>    ! UPDATES:
   PBEQ>    ! --------
   PBEQ>    !
   PBEQ>    ! GLU and ASP modified December 1st, 1998 by Mafalda Nina
   PBEQ>    !
   PBEQ>    ! Protonated histidine HSP has been included, January 1999 by Mafalda Nina
   PBEQ>    ! dG_elec = -68.15 kcal/mol (MD/FES) or -68.10 kcal/mol (PBEQ)
   PBEQ>    !
   PBEQ>    ! TEA and ions added by Benoit Roux, January 1999.
   PBEQ>    !
   PBEQ>    ! sodium added by Benoit Roux, November 2000
   PBEQ>     
  
   PBEQ>    ! Set to zero all H radii
   PBEQ>    scalar wmain set 0.0 sele chem H* end
 SELRPN>     12 atoms have been selected out of     22
  
   PBEQ>     
  
   PBEQ>    ! Set heavy atoms to average default values
   PBEQ>    scalar wmain set 2.3 sele chem C* end
 SELRPN>      6 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 1.8 sele chem O* end
 SELRPN>      2 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.3 sele chem N* end
 SELRPN>      2 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.3 sele chem S* end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>     
  
   PBEQ>    !Patches CT3 N-Methylamide C-terminus
   PBEQ>    !        ACE acetylated N-terminus (ACP for PRO)
   PBEQ>    scalar wmain set 2.06 sele (type CAY .or. type CAT) end
 SELRPN>      2 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.04 sele type CY end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 1.52 sele type OY end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.23 sele type NT end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 1.40 sele type OT* end ! for COO- terminus
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>     
  
   PBEQ>    !Backbone
   PBEQ>    scalar wmain set 2.04 sele type C  end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>           ! for peptide bond
  
   PBEQ>    scalar wmain set 1.52 sele type O  end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>           ! for peptide bond
  
   PBEQ>    scalar wmain set 2.23 sele type N  end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>           ! for peptide bond
  
   PBEQ>    scalar wmain set 2.86 sele type CA  end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>           ! for all CA except GLY
  
   PBEQ>    scalar wmain set 2.38 sele (resnam GLY .and. type CA) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for GLY only
  
   PBEQ>     
  
   PBEQ>    !Hydrogens
   PBEQ>    scalar wmain set 0.00 sele type H* end
 SELRPN>     12 atoms have been selected out of     22
  
   PBEQ>           ! for all hydrogens
  
   PBEQ>     
  
   PBEQ>    !Carbons
   PBEQ>    scalar wmain set 2.67 sele type CB end
 SELRPN>      1 atoms have been selected out of     22
  
   PBEQ>           ! for all residues
  
   PBEQ>    scalar wmain set 2.46 sele type CG* end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ARG, GLN, ILE, LYS, MET, PHE, THR, TRP, VAL, HSP, HSD
  
   PBEQ>    scalar wmain set 2.77 sele resnam GLU .and. type CG end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for GLU only
  
   PBEQ>    scalar wmain set 2.44 sele type CD* end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ARG, ILE, LEU, LYS
  
   PBEQ>    scalar wmain set 1.98 sele (resnam GLN .and. type CD) .or. (resnam ASN .and. type CG) .or. -
   PBEQ>                               (resnam GLU .and. type CD) .or. (resnam ASP .and. type CG) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ASP, GLU, ASN, GLN
  
   PBEQ>    scalar wmain set 1.98 sele (resnam PRO .and. (type CB .or. type CG .or. type CD)) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for PRO only
  
   PBEQ>    scalar wmain set 2.00 sele (resnam TYR .and. (type CE* .or. type CD* .or. -
   PBEQ>                              type CZ)) .or. (resnam PHE .and. (type CE* .or. -
   PBEQ>                              type CD* .or. type CZ))  end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for TYR, PHE rings
  
   PBEQ>    scalar wmain set 1.78 sele (resnam TRP .and. (type CE* .or. type CD* .or. -
   PBEQ>                              type CZ* .or. type CH2)) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for TRP ring only
  
   PBEQ>    scalar wmain set 2.10 sele type CE end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for MET only
  
   PBEQ>    scalar wmain set 2.80 sele (resnam ARG .and. type CZ) .or. (resnam LYS .and. type CE) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ARG, LYS
  
   PBEQ>    scalar wmain set 1.98 select (( resnam HSD  .or. resnam HSP) .and. type CE1) -
   PBEQ>           .or. (( resnam HSD .or. resnam HSP)  .and. type CD2) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for neutral HSD and protonated HSP
  
   PBEQ>     
  
   PBEQ>    !Oxygens
   PBEQ>    scalar wmain set 1.40 sele (resnam GLU .or. resnam ASP) .and. (type OE* .or. type OD*) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for GLU, ASP
  
   PBEQ>    scalar wmain set 1.42 sele (resnam ASN .or. resnam GLN) .and. (type OE* .or. type OD*) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ASN, GLN
  
   PBEQ>    scalar wmain set 1.64 sele type OG* end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for SER, THR
  
   PBEQ>    scalar wmain set 1.85 sele (resnam TYR .and. type OH) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for TYR only
  
   PBEQ>    scalar wmain set 2.2 select resname TIP3 .and. type OH2 end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for explicit water molecules
  
   PBEQ>     
  
   PBEQ>    !Nitrogens
   PBEQ>    scalar wmain set 1.80 sele resnam HSD  .and. (type NE2 .or. type ND1) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for neutral HSD
  
   PBEQ>    scalar wmain set 2.30 sele resnam HSP  .and. (type NE2 .or. type ND1) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for protonated HSP
  
   PBEQ>    scalar wmain set 2.13 sele resnam ARG .and. (type NH* .or. type NE) .or. -
   PBEQ>                          (resnam LYS .and. type NZ) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for ARG, LYS
  
   PBEQ>    scalar wmain set 2.15 sele (resnam GLN .and. type NE2) .or. (resnam ASN .and. type ND2) end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for GLN, ASN
  
   PBEQ>    scalar wmain set 2.40 sele resnam TRP .and. type NE1 end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for TRP
  
   PBEQ>     
  
   PBEQ>    !Sulphur
   PBEQ>    scalar wmain set 2.00 sele type S* end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! for MET, CYS
  
   PBEQ>     
  
   PBEQ>     
  
   PBEQ>    !Ions
   PBEQ>    scalar wmain set 2.035 select resname POT end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           !potassium ion K+
  
   PBEQ>     
  
   PBEQ>    scalar wmain set 2.035 select resname CLA end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           !chloride ion Cl-
  
   PBEQ>     
  
   PBEQ>    scalar wmain set 1.66 select resname SOD end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           !sodium ion Na+
  
   PBEQ>     
  
   PBEQ>    scalar wmain set 2.15 sele resnam TEA .and. type N end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.30 sele ( type C1 .or. type C2 .or. type C3 .or. type C4 ) .and. resnam TEA end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>    scalar wmain set 2.30 sele ( type C5 .or. type C6 .or. type C7 .or. type C8 ) .and. resnam TEA end
 SELRPN>      0 atoms have been selected out of     22
  
   PBEQ>           ! Tetramethylamonium (TEA)
  
   PBEQ>     
  
 VCLOSE: Closing unit   99 with status "KEEP"

                    RETURNING TO INPUT STREAM     5
  
   PBEQ>       scalar wmain add  @sw
 Parameter: SW -> "0.4"
  
   PBEQ>       scalar wmain mult @factor
 Parameter: FACTOR -> "0.939"
  
   PBEQ>       scalar wmain set 0.0 sele type H* end
 SELRPN>     12 atoms have been selected out of     22
  
   PBEQ>     
  
   PBEQ>    ! set APBS parameters
   PBEQ>      APBS mgauto lpbe -
   PBEQ>      grdx 0.5 grdy 0.5 grdz 0.5 -
   PBEQ>      swin @sw srfm 2 -
   PBEQ>      calcene 2 calcfor 2 debug 0 -
   PBEQ>      sforce -
   PBEQ>      sele all END
 Parameter: SW -> "0.4"

   PBEQ> Entering APBS module
 SELRPN>     22 atoms have been selected out of     22

   Calculation with     22 atoms
   APBS> Molecular dimensions:   11.657   7.911   6.542
   APBS> Grid dime not specified, calculating ...
   APBS> Requesting dime re-calculation on the fly
   APBS> Skiping the first APBS calculation, 
   APBS> Initializing parameters only.
  
   PBEQ>    END
  
 CHARMM>     
  
 CHARMM>    skip none
 SKIPE> The following energy terms will be computed :
  BOND ANGL UREY DIHE IMPR VDW  ELEC HBON USER HARM CDIH CIC  CDRO NOE  SBOU
  IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2  IMST TSM  QMEL QMVD ASP  EHAR GEO 
  MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC  RGY 
  EWEX EWQC EWUT PBEL PBNP MBDE MBEL STRS BNDB BNDT EBST MBST BBT  SST  GBEN
  HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL CMAP ELRC OLAP UMBR RREP RPHO RHBN
  RBDO RBAC RARO PHEN VMOD CROS FCTP FCTN
  
 CHARMM>     
  
 CHARMM>    ! perform MD with APBS calculated solvation forces
 CHARMM>    dynamics leap verlet strt nstep 20 timestep 0.001 -
 CHARMM>    firstt 100.0 finalt 300.0 teminc 100.0 -
 CHARMM>    twindh 10.0
  IUNREA = -1         IUNWRI = -1          IUNOS = -1
  IUNCRD = -1         IUNVEL = -1          KUNIT = -1

 NONBOND OPTION FLAGS: 
     ELEC     VDW      ATOMs    CDIElec  SHIFt    VATOm    VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 14.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  1.000 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found     57 exclusions and     41 interactions(1-4)
 <MAKGRP> found     11 group exclusions.

      ***** LEVEL  1 WARNING FROM <FINCYC> *****
      ***** SMALLEST UPDATE FREQUENCY IS NOT A COMMON DENOMINATOR
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

            OLD    NEW
  NSTEP      20     20
  ILBFRQ     50     40
   NSTEP =       20    NSAVC =       10    NSAVV =       10
  ISCALE =        0   ISCVEL =        0   IASORS =        0
  IASVEL =        1   ICHECW =        1   NTRFRQ =        0
  IHTFRQ =        0   IEQFRQ =        0   NPRINT =       10
  INBFRQ =       -1   IHBFRQ =        0   IPRFRQ =       20
  ILBFRQ =       40   IMGFRQ =        0    ISEED =              314159
  ISVFRQ =        0   NCYCLE =       20    NSNOS =       10
  FIRSTT =   100.000  TEMINC =   100.000  TSTRUC =  -999.000
  FINALT =   300.000  TWINDH =    10.000  TWINDL =   -10.000

  TIME STEP =  2.04548E-02 AKMA       1.00000E-03 PS

 NUMBER OF DEGREES OF FREEDOM =     60

          SEED FOR RANDOM NUMBER GENERATOR IS       314159
          GAUSSIAN OPTION                  IS            1
          VELOCITIES ASSIGNED AT TEMPERATURE =    125.0000

     DETAILS ABOUT CENTRE OF MASS
     POSITION          :   0.10742202      -5.68936620E-02   9.99150560E-03
     VELOCITY          :  -4.24299022E-03   2.82637112E-02   3.69396882E-02
     ANGULAR MOMENTUM  :   -5.0804847       -2.2635072       -6.5558955    
     KINETIC ENERGY    :   0.15724920    
DYNA DYN: Step         Time      TOTEner        TOTKe       ENERgy  TEMPerature
DYNA PROP:             GRMS      HFCTote        HFCKe       EHFCor        VIRKe
DYNA INTERN:          BONDs       ANGLes       UREY-b    DIHEdrals    IMPRopers
DYNA EXTERN:        VDWaals         ELEC       HBONds          ASP         USER
DYNA PBEQ:             PBnp       PBelec        GBEnr         GSBP
DYNA PRESS:            VIRE         VIRI       PRESSE       PRESSI       VOLUme
 ----------       ---------    ---------    ---------    ---------    ---------
DYNA>        0      0.00000     31.78575      5.95782     25.82793     99.93707
DYNA PROP>         25.73135     31.92233      6.36755      0.13658    -70.56667
DYNA INTERN>        5.12635     22.20114      2.56631      8.65794      3.77958
DYNA EXTERN>        0.50935    -19.85599      0.00000      0.00000      0.00000
DYNA PBEQ>         10.60788     -7.76464      0.00000      0.00000
DYNA PRESS>         6.03088     41.01356      0.00000      0.00000      0.00000
 ----------       ---------    ---------    ---------    ---------    ---------
DYNA>       10      0.01000     31.82495     20.84850     10.97644    349.71480
DYNA PROP>         24.32770     31.84395     21.21156      0.01901    -69.51249
DYNA INTERN>        5.90287      9.56223      0.60150      5.54144      0.56586
DYNA EXTERN>        2.50691    -16.68100      0.00000      0.00000      0.00000
DYNA PBEQ>         10.68138     -7.70475      0.00000      0.00000
DYNA PRESS>         5.54864     40.79302      0.00000      0.00000      0.00000
 ----------       ---------    ---------    ---------    ---------    ---------
DYNA>       20      0.02000     31.93783     15.58746     16.35037    261.46562
DYNA PROP>         26.10589     31.94379     15.93676      0.00596    138.84494
DYNA INTERN>        6.46803     10.40330      1.41887      8.29578      2.76996
DYNA EXTERN>        0.12591    -15.80521      0.00000      0.00000      0.00000
DYNA PBEQ>         10.77635     -8.10263      0.00000      0.00000
DYNA PRESS>         6.94391    -99.50720      0.00000      0.00000      0.00000
 ----------       ---------    ---------    ---------    ---------    ---------
 DYNAMC> Averages for the last       20  steps:
AVER DYN: Step         Time      TOTEner        TOTKe       ENERgy  TEMPerature
AVER PROP:             GRMS      HFCTote        HFCKe       EHFCor        VIRKe
AVER INTERN:          BONDs       ANGLes       UREY-b    DIHEdrals    IMPRopers
AVER EXTERN:        VDWaals         ELEC       HBONds          ASP         USER
AVER PBEQ:             PBnp       PBelec        GBEnr         GSBP
AVER PRESS:            VIRE         VIRI       PRESSE       PRESSI       VOLUme
 ----------       ---------    ---------    ---------    ---------    ---------
AVER>       20      0.02000     31.75244     20.60194     11.15050    345.57896
AVER PROP>         20.25777     31.84621     20.87441      0.09376    -20.04408
AVER INTERN>        4.57100     10.04756      1.10092      6.92470      1.66783
AVER EXTERN>        1.14154    -17.12164      0.00000      0.00000      0.00000
AVER PBEQ>         10.68721     -7.86862      0.00000      0.00000
AVER PRESS>         6.06979      7.29293      0.00000      0.00000      0.00000
 ----------       ---------    ---------    ---------    ---------    ---------
 DYNAMC> RMS fluctuations for the last       20  steps:
FLUC>       20      0.02000      0.11609      5.54729      5.59412     93.05075
FLUC PROP>          4.47082      0.08026      5.47680      0.09554     76.60617
FLUC INTERN>        1.45322      3.94189      0.58179      1.05115      0.94386
FLUC EXTERN>        0.77914      1.46998      0.00000      0.00000      0.00000
FLUC PBEQ>          0.06002      0.19038      0.00000      0.00000
FLUC PRESS>         0.47239     51.51638      0.00000      0.00000      0.00000
 ----------       ---------    ---------    ---------    ---------    ---------

     DRIFT/STEP (LAST-TOTAL):    1.37337528E-02   1.37337528E-02
     E AT STEP 0            :     31.702002        31.702002    
     CORR. COEFFICIENT      :    0.98665871       0.98665871    

     DETAILS ABOUT CENTRE OF MASS
     POSITION          :   0.10738151      -5.71336388E-02   1.00614545E-02
     VELOCITY          :  -3.71248370E-04  -1.06312858E-03   4.44638523E-04
     ANGULAR MOMENTUM  :  -0.34538425       7.96947887E-02  -0.23840681    
     KINETIC ENERGY    :   1.05663045E-04
  
 CHARMM>     
  
 CHARMM>    stop
$$$$$$  New timer profile $$$$$
   First List                      0.07 Other:            0.00
      dynamc                          0.00 Other:            0.00
   Dynamics total                  0.07 Other:            0.07
   List time                       0.00 Other:            0.00
         Electrostatic & VDW             0.00 Other:            0.00
      Nonbond force                   0.01 Other:            0.01
         Bond energy                     0.00 Other:            0.00
         Angle energy                    0.00 Other:            0.00
         Dihedral energy                 0.00 Other:            0.00
         Restraints energy               0.00 Other:            0.00
      INTRNL energy                   0.01 Other:            0.01
   Energy time                    62.41 Other:           62.39
 Total time                     62.65 Other:            0.10

                    NORMAL TERMINATION BY NORMAL STOP
                    MAXIMUM STACK SPACE USED IS   47526
                    STACK CURRENTLY IN USE IS         0
                    MOST SEVERE WARNING WAS AT LEVEL  1
                    HEAP PRINTOUT-  HEAP SIZE   2048000
                    SPACE CURRENTLY IN USE IS         0
                    MAXIMUM SPACE USED IS          5662
                    FREE LIST
            PRINHP> ADDRESS:         1 LENGTH:   2048000 NEXT:         0

                    $$$$$ JOB ACCOUNTING INFORMATION $$$$$
                     ELAPSED TIME:     1.04  MINUTES 
                         CPU TIME:     1.04  MINUTES 
