********> bugfix.53
Author:   Bill Ross
Date:     11/7/95

Programs: Sander

Severity: Moderate

Problem:  Box dimensions printed in mden file are equal to prmtop
          (wrong for constant pressure) or garbage, depending on
          whether partial fix was done.


Fix:  Make the following change to dynlib.f: substitute the
      following for the MDENG() routine:
------------------------------------------------------------------------
      SUBROUTINE MDENG(nf,NSTEP,TIME,ENER,FAC)
C
C************************************************************************
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#ifdef DPREC 
      implicit double precision (a-h,o-z)
#endif
      DIMENSION ENER(*),FAC(*)
#include "box.h"
      logical first
      character*16 labs(40)
      save first
      save labs
      data first/.true./
      data labs/'Nsteps  ','time(ps)  ','Etot  ','EKinetic  ',
     .          'Temp  ','T_solute ','T_solv  ','Pres_scal_solu ',
     .          'Pres_scal_solv ','BoxX  ','BoxY  ','BoxZ  ',
     .          'volume  ','pres_X  ','pres_Y  ','pres_Z  ',
     .          'Pressure ','EKCoM_x ','EKCoM_y ','EKCoM_z',
     .          'EKComTot ','VIRIAL_x ','VIRIAL_y ','VIRIAL_z ',
     .          'VIRIAL_tot ','E_pot  ','E_vdw  ','E_el  ',
     .          'E_hbon  ','E_bon  ','E_angle  ','E_dih  ',
     .          'E_14vdw  ','E_14el  ','E_const  ','E_pol  ',
     .          'AV_permMoment ','AV_indMoment ','AV_totMoment ',
     .          'Density'/
C
C     ----- DEFINE VARIOUS TERMS -----
C
      if (first) then
        write(nf,1) (labs(i),i=1,40)
    1   format(40(1x,a))
        first = .false.
      endif
      write(nf, 2) nstep, time, ener(1), ener(2), ENER(2)/FAC(1),
     .  ENER(3)/fac(2), ENER(4)/fac(3), ener(5), ener(6),
     .  box(1), box(2), box(3), (ener(i), i=10,36), ener(42)
    2 format(i8, 39(2x,e16.10))
      RETURN
      END
------------------------------------------------------------------------

Temporary workarounds: None.

--