AMBER Archive (2002)

Subject: distance restraint stuff

From: Layi Adekoya (adekoya_at_fagmed.uit.no)
Date: Thu Aug 01 2002 - 10:24:50 CDT

Hello,
I am trying to minimize a complex with the distance restraint but I'm
getting an error : can anyone help me

Here is the input fie for min

# Minimizing mod
   &cntrl
   nrun = 0, imin = 1, ibelly = 0,
   cut = 15.0, scnb = 2, scee = 1.2,
   idiel = 0, dielc = 4,
   maxcyc = 8000, ncyc = 500, ntmin = 1, dx0 = 0.01,
   dxm = 0.5,
   dele = 0.0, drms = 0.02,
   nmropt =1,
   ntc = 2,
   ntnb = 1,
   &end

   &wt type='END' &end
   LISTOUT=POUT
   DISANG=RST.f

     I'm getting an error :
   error opening 'old' file from subroutine OPNMRG. flie=RST.f

RST.f is my file that contains the specifications on contraints.

&rst iat=-1,-1,1,1,
      atnam(1)='DUMM',atnam(2)='DUMM',
      nstep1=1,nstep2=100000,
      iresid=1,irstyp=0,ifvari=1,ninc=0,imult=0,ir6=0,ifntyp=0,
      r1= 0.00, r2= 2.10, r3=2.5, r4= 99.00,
      rk2= 50.0, rk3=50.0,
      igr1=301,0,
      grnam1(1)='O1',
      igr2=299,0,
      grnam2(1)='ZN',
  &end

  &rst iat=-1,-1,1,1
      atnam(1)='DUMM',atnam(2)='DUMM',
      nstep1=1,nstep2=100000,
      iresid=1,irstyp=0,ifvari=1,ninc=0,imult=0,ir6=0,ifntyp=0,
      r1= 0.00, r2= 2.10, r3=2.5, r4= 99.00,
      rk2= 50.0, rk3=50.0,
      igr1=301,0,
      grnam1(1)='O4',
      igr2=299,0,
      grnam2(1)='ZN',
  &end