AMBER Archive (2001)

Subject: limit the distance

From: Zhangxd (zhangxd_at_alien.biochem.wfubmc.edu)
Date: Mon Jul 02 2001 - 15:13:08 CDT

hi,

I want to limit the distance, 3.0A, between two atoms, O5' and OE2,
during the energy minimization with amber6.0, the input file is as
following:

Minimization with Cartesian restraints
 &cntrl
  imin=1, maxcyc=1000,ncyc=5000 , ntmin=0,
  scee=1.2, cut=15.0, drms=0.000001,
  nsnb=9999999,
  ntpr=20, nmropt=1,
 &end
 &rst iresid=1 iat=1,11, r1=3.0,
   atnam(1)='O5'', atnam(2)='OE2',
 &END
 &wt type='END' &end

where O5' is the atom in residue 1, and OE2 is the
atom in residue 11 (residue 11 is the ligand).

Thank you very much for your suggestion.

With best regards,
dong