********> bugfix.27
Author:   Dave Pearlman
Date:     10/30/01

Programs: interface

Severity: won't work as written with sander

Description:  The interface files for version 6 have a bit of an idiosyncratic
        naming scheme.  "sander" refers to sander_classic, and "sander_pme"
        refers to sander.  The definition file for sander has some errors.
        Put the file below into:
              $AMBERHOME/src/interface/def/sander_pme_namelist.def
        Then "recompile" the amber interface (not the interface program, but
        the script).

New version of sander_pme_namelist.def:

! interface code to write namelist formatted Interface input for Sander_pme
! D.A. Pearlman , 3/99
!
! The following variables, which were included in the Amber 5.0 &cntrl
! namelist, are not in the Amber6/sander_pme namelist:
!   KFORM  ICHDNA IPRR   IPRW   TAUTS  ISOLVP IFTRES NRUN   INIT   NATRCM
!   IDIEL  IMGSLT NTNB   NTID   ISFTRP RWELL  XON    XOFF   TAUV   TAUV0 
!   VZERO  CUT2ND IEWALD COSMOD ITRSLU NTWR   ILBOPT ILBNOB LBFREQ LBVERB 
!   LBWGHT 
!
! The following variables, which are in the &cntrl namelist for
! Amber6/sander_pme were not in the Amber50 namelist:
!   IALTDIST IGB IGBFREQ

! writes two namelists:
!   1) &cntrl (main variables list)
!   2) &ewald (Ewald control list)


! redefine FORMEC to output 7 sig digits to namelist
  define FORMEC = "G16.7"

  assign nmfmtuse = "(10(t5,a,t28,', ',:,a,t53,', ',:,a,t78,',',:,/))"

  write ("TITLE: <TITLE>" ) \
   /outfile = outfil \
   /out_form = (a,/)

  write(" &cntrl") /outfile=outfil/out_form=(a)

  write ("timlim = <TIMLIM>","irest  = <IREST>" ,"ibelly = <IBELLY>", \
                                                 "imin   = <IMIN>",   \
         "ipol   = <IPOL>"  ) \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntx    = <NTX>"   ,"ntxo   = <NTXO>"  ,"ntcx   = <NTCX>", \
         "ig     = <IG>"    ,"tempi  = <TEMPI>" ,"heat   = <HEAT>") \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntb    = <NTB>"   ) \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write (                    "ntt    = <NTT>"   ,"temp0  = <TEMP0>", \
         "dtemp  = <DTEMP>" ,"tautp  = <TAUTP>" ,                    \
                             "vlimit = <VLIMIT>") \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntp    = <NTP>"   ,"pres0  = <PRES0>" ,"comp   = <COMP>", \
         "taup   = <TAUP>"  ,"npscal = <NPSCAL>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ndfmin = <NDFMIN>","ntcm   = <NTCM>"  ,"nscm   = <NSCM>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("nstlim = <NSTLIM>",                    "ntu    = <NTU>",\
         "t      = <T>"     ,"dt     = <DT>"    ) \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntc    = <NTC>"   ,"ntcc   = <NTCC>"  ,"nconp  = <NCONP>",\
         "tol    = <TOL>"   ,"jfastw = <JFASTW>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntf    = <NTF>"   ,"ntn    = <NTN>"   , \
         "nsnb   = <NSNB>" )\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("cut    = <CUT>"   ,"scnb   = <SCNB>"  ,"scee   = <SCEE>",\
         "dielc  = <DIELC>")  \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntpr   = <NTPR>"  ,"ntwx   = <NTWX>"  ,"ntwv   = <NTWV>",\
         "ntwe   = <NTWE>"  ,                                       \
                             "ntpp   = <NTPP>"  ,"ioutfm = <IOUTFM>",\
         "ntwprt = <NTWPRT>","ntwpr0 = <NTWPR0>") \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ntr    = <NTR>"   ,"nrc    = <NRC>"   ,"ntrx   = <NTRX>",\
         "taur   = <TAUR>"  ,"nmropt = <NMROPT>",                    \
                             "pencut = <PENCUT>"                        )\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("ivcap  = <IVCAP>" ,"fcap   = <FCAP>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("maxcyc = <MAXCYC>","ncyc   = <NCYC>"  ,"ntmin  = <NTMIN>",\
         "dx0    = <DX0>"   ,"dxm    = <DXM>"   ,"dele   = <DELE>",\
         "drms   = <DRMS>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil

  write ("igb    = <IGB>"   ,"igbfreq= <IGBFREQ>" ) \
        /outfile=outfil\
        /out_form=<nmfmtuse>
  echo /outfile=outfil


! new water name definition if defined:
  if (jfastw.eq.1 .or. jfastw.eq.3) then
    write ("watnam = '<WATNAM>'","owtnm  = '<OWTNM>'" , \
           "hwtnm1 = '<HWTNM1>'","hwtnm2 = '<HWTNM2>'") \
       /outfile = outfil \
       /out_form = <nmfmtuse>
    echo /outfile=outfil
  end if

!
! First, if nmropt=2 or 3, write the additional cards needed for volume 
!        and chemical shift restraint (lines 15A, 15B):

  if (nmropt.eq.2 .or. nmropt.eq.3) then
      write ("iscale = <ISCALE>","noeskp = <NOESKP>","ipnlty = <IPNLTY>",\
             "maxsub = <MAXSUB>","scalm  = <SCALM>" ,"tausw = <TAUSW>")\
            /outfile=outfil\
            /out_form=<nmfmtuse>
      echo /outfile=outfil
  end if

! Following variables not in distributed version
! write ("boxx(1)= <BOX1>",  "boxx(2)= <BOX2>"  ,"boxx(3)= <BOX3>"  ,\
!        "betar  = <BETA>") \
!           /outfile=outfil\
!           /out_form=<nmfmtuse>

! Write out any additional namelist variables specified by the using
! using the "nameset" command.

  if (iasval("inml_add").eq.0) assign inml_add = 0
  if (inml_add.gt.0) then
     do i = 1,inml_add,3
        if (inml_add.ge.i+2) then
           write ("<addnml<i>>   = <<addnml<i>>>"  ,    \
                  "<addnml<i+1>> = <<addnml<i+1>>>",    \
                  "<addnml<i+2>> = <<addnml<i+2>>>")    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        else if (inml_add.eq.i+1) then
           write ("<addnml<i>>   = <<addnml<i>>>"  ,    \
                  "<addnml<i+1>> = <<addnml<i+1>>>")    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        else
           write ("<addnml<i>>   = <<addnml<i>>>"  )    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        end if
     end do
     echo /outfile=outfil
  end if

  write(" &end") /outfile=outfil/out_form=(a)

! write out &ewald namelist if the ewald command was specified (iewald=1)

  if (iewald.ne.1) goto ewaldskip

  write(" ") /outfile=outfil/out_form=(a)
  write(" &ewald") /outfile=outfil/out_form=(a)

! only output cell parameters if they were specified
  if (iasval("A_EW").ne.0) \
  write ("a      = <A_EW>"    ,"b      = <B_EW>"    ,"c      = <C_EW>"    ,\
         "alpha  = <ALP_EW>"  ,"beta   = <BET_EW>"  ,"gamma  = <GAM_EW>")  \
        /outfile=outfil\
        /out_form=<nmfmtuse>

  write ("nfft1  = <NFFT1>"   ,"nfft2  = <NFFT2>"   ,"nfft3  = <NFFT3>"   ,\
         "order  = <ORDER_EW>","ischrgd = <ischrgd_ew>"                  ,\
         "verbose= <VERBOSE_EW>" ,"ew_type= <CHECKACC_EW>"                ,\
         "dsum_tol= <DSUM_TOL_EW>")\
        /outfile=outfil\
        /out_form=<nmfmtuse>
  write ("ew_coeff= <EW_COEFF>" ,"nbflag = <NBFLAG>"  ,"skinnb = <SKINNB>"  ,\
         "nbtell = <NBTELL>"  ,"netfrc = <NETFRC>"  ,"frc_int= <FRC_INT>" ,\
         "ee_type = <EE_TYPE>"                                             ,\
         "vdwmeth= <VDWMETH>" ,"eedmeth= <EEDMETH>"                       ,\
         "eedtbdns = <EEDTBDNS>" )                                         \
        /outfile=outfil\
        /out_form=<nmfmtuse>

! Write out any additional namelist variables specified by the using
! using the "nameset/ewald" command.

  if (iasval("inml_add_ewald").eq.0) assign inml_add_ewald = 0
  if (inml_add_ewald.gt.0) then
     do i = 1,inml_add_ewald,3
        if (inml_add_ewald.ge.i+2) then
           write ("<addnml_ewald<i>>   = <<addnml_ewald<i>>>"  ,    \
                  "<addnml_ewald<i+1>> = <<addnml_ewald<i+1>>>",    \
                  "<addnml_ewald<i+2>> = <<addnml_ewald<i+2>>>")    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        else if (inml_add.eq.i+1) then
           write ("<addnml_ewald<i>>   = <<addnml_ewald<i>>>"  ,    \
                  "<addnml_ewald<i+1>> = <<addnml_ewald<i+1>>>")    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        else
           write ("<addnml_ewald<i>>   = <<addnml_ewald<i>>>"  )    \
               /outfile=outfil\
               /out_form=<nmfmtuse>
        end if
     end do
     echo /outfile=outfil
  end if
  echo /outfile=outfil
  write(" &end") /outfile=outfil/out_form=(a)

ewaldskip:

! reset FORMEC to default of 16.5
  define FORMEC = "G16.5"



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