********> bugfix.33
Author:   Dave Case & Bill Ross
Date:     8/14/95

Programs: Sander, gibbs, nmode, anal

Severity: Slight

Problem:  Fractional dielectric constant ( 0.0 < e < 1.0) silently ignored.

Affects:  User attempts to magnify charges by using fractional dielectric.

Cause:    Someone assumed this would never be done.


Fix:  Make the following change to src/sander/rdparm.f
----------------------------------------------------------------------
*** OLD rdparm.f
--- NEW rdparm.f
***************
*** 357,363
  C
  C     ----- SCALE THE CHARGES IF DIELC.GT.1.0E0 -----
  C
!       IF (DIELC .GT. 1.0E0) THEN
             DUMD = SQRT(DIELC)
             DO 140 I = 1,NATOM
                  X(I+L15-1) = X(I+L15-1)/DUMD

--- 357,363 -----
  C
  C     ----- SCALE THE CHARGES IF DIELC.GT.1.0E0 -----
  C
!       IF (DIELC .ne. 1.0E0) THEN
             DUMD = SQRT(DIELC)
             DO 140 I = 1,NATOM
                  X(I+L15-1) = X(I+L15-1)/DUMD
----------------------------------------------------------------------
Fix:  Make the following change to src/gibbs/giba.f
----------------------------------------------------------------------
*** OLD giba.f
--- NEW giba.f
***************
*** 224,230
  C
  C     ----- SCALE THE CHARGES IF DIELC.GT.1.0 -----
  C
!       IF (DIELC.gt.1.0d0) then
          DUMD = SQRT(DIELC)
  c
  C       Bug that made dielectrics .ne. 1 not work for pert runs fixed. 

--- 224,230 -----
  C
  C     ----- SCALE THE CHARGES IF DIELC.GT.1.0 -----
  C
!       IF (DIELC.ne.1.0d0) then
          DUMD = SQRT(DIELC)
  c
  C       Bug that made dielectrics .ne. 1 not work for pert runs fixed. 
----------------------------------------------------------------------
Fix:  Make the following change to src/nmode/rdparm.f
----------------------------------------------------------------------
*** OLD rdparm.f
--- NEW rdparm.f
***************
*** 119,125
  c
  c     ----- Scale the charges by the dielectric constatnt
  c
!       if (dielc.gt.1.0) then
          sqdiel  = sqrt (dielc)
          do 10 i = 1,natom
            cg(i) = cg(i) / sqdiel

--- 119,125 -----
  c
  c     ----- Scale the charges by the dielectric constatnt
  c
!       if (dielc.ne.1.0) then
          sqdiel  = sqrt (dielc)
          do 10 i = 1,natom
            cg(i) = cg(i) / sqdiel
----------------------------------------------------------------------
Fix:  Make the following change to src/anal/analb.f
----------------------------------------------------------------------
*** OLD analb.f
--- NEW analb.f
***************
*** 2528,2534
  C
  C     ----- SCALE THE CHARGES FOR DIELECTRIC CONSTANT -----
  C
!       IF(DIELC.LE.1.0E0) GO TO 160
        DUM = SQRT(DIELC)
        DO 140 I = 1,NATOM
        X(I+L15-1) = X(I+L15-1)/DUM

--- 2528,2534 -----
  C
  C     ----- SCALE THE CHARGES FOR DIELECTRIC CONSTANT -----
  C
!       IF(DIELC.ne.1.0E0) GO TO 160
        DUM = SQRT(DIELC)
        DO 140 I = 1,NATOM
        X(I+L15-1) = X(I+L15-1)/DUM
----------------------------------------------------------------------

Temporary workarounds: remake database with exaggerated charges (not
			recommended)

--