********> bugfix.50
Author: James Caldwell
Date: 	10/27/92

Programs: MINMD

Severity: Serious affect on runtime - other problems possible

Problem:  iftres=0 with belly causes huge nonbonded list

Cause: 	  Variables iptres and iptatm were set wrong in mdread.f


Fix:  Make the following changes to mdread.f

----------------------------------
*** OLD mdread.f
--- NEW mdread.f
***************
*** 319,364 ****
   8888    format(t2,'%MINMD-F-VALUES, NTB = ',i3,' and ifbox = ',i3)
           call mexit(6, 1)
        endif
!       if(iptres.eq.0) iptres = nres
! C
! C     ----- LOAD THE SUBMOLECULE INDEX IF ASKED -----
! C
! c     IF(IFTRES.EQ.2) CALL GETSPM(NSPM,NRES,IX(I02),IX(I70))
! C
! C     ----- SET THE DEFAULT VALUES FOR SOME VARIABLES -----
! C
!       if(ntt.eq.2.and.iptres.eq.0) iptres=nres
!       if(iptres.eq.0.and.ntt.eq.1) iptres = nres
        if(JPTRES.gt.0) then 
            iptres = jptRES
            iptatm = ix(i02+jptres)-1
!           write(6,'(''pointers reset: iptres = '',i5,''  iptatm = '',
!      $                i6)')iptres,iptatm
        else
            iptatm = ix(i02+iptres)-1
!           write(6,'(''pointers: iptres = '',i5,''  iptatm = '',
!      $                i6)')iptres,iptatm
        endif
! c     if(ifbox .eq. 0) then
!          NPM = 1
!          NRP = NATOM
!          NSM = 0
!          NRAM = 0
!          nsolrs = 0
! c     else
  c  nrp = # "protein atoms"
  c  nram = # "solvent atoms"
           NSM = 1
!          NRAM = natom - ix(i02 + iptres) + 1
           NPM = 1
           NRP = NATOM - nram 
! c        write(6,'(t2,''#solute atoms= '',i5,'' #solvent = '',i5)')
! c    $         nrp,nram
!          nsolrs = nres - iptres  
! c        write(6,'(t2,''#solvent res = '',i5)')nsolrs
! c     endif
  c
!       IF(IFTRES.LE.1) IPTSOL = IPTRES
        IF(IFTRES.EQ.1) IPTRES = 0
        IF(IFTRES.EQ.1) IPTATM = 0
  c
--- 319,352 ----
   8888    format(t2,'%MINMD-F-VALUES, NTB = ',i3,' and ifbox = ',i3)
           call mexit(6, 1)
        endif
!       kptres = iptres 
!       if(iptres.eq.0) kptres = nres
        if(JPTRES.gt.0) then 
+           kptres = jptRES
            iptres = jptRES
            iptatm = ix(i02+jptres)-1
!           write(6,'(''pointers reset: iptres = '',
!      $             i5,''  iptatm = '', i6)')iptres,iptatm
        else
            iptatm = ix(i02+iptres)-1
!           write(6,'(//t2,''pointers: iptres = '',
!      $             i5,''  iptatm = '',i6)')iptres,iptatm
        endif
! c
  c  nrp = # "protein atoms"
  c  nram = # "solvent atoms"
+ c
           NSM = 1
!          NRAM = natom - ix(i02 + kptres) + 1
           NPM = 1
           NRP = NATOM - nram 
!          nsolrs = nres - kptres  
! c        write(6,'(//t2,''%MINMD-I-#solute atoms= '',
! c    $      i5,'' #solvent atoms= '',i5)') nrp,nram
!          nsolrs = nres - kptres  
! c        write(6,'(t2,''%MINMD-I-#solvent residues = '',i5)')nsolrs
  c
!       IF(IFTRES.LE.1) IPTSOL = KPTRES
        IF(IFTRES.EQ.1) IPTRES = 0
        IF(IFTRES.EQ.1) IPTATM = 0
  c
-----------
Temporary workarounds: 

None, other than avoiding iftres=0 with belly.

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