AMBER: distance restraint in minimization

From: Taufik Al-Sarraj <taufik.alsarraj.utoronto.ca>
Date: Tue, 16 Dec 2008 13:46:22 -0500

Hi,

Is it possible to have a distance restraint (fix a bond or two) during a
minimization?

Here is my input file

CEBP minimization of 20,000 steps
&cntrl
    imin = 1,
    maxcyc = 20000,
    ncyc = 10000,
    ntb = 1,
    ntr = 0,
    cut = 10
/

The two atoms that should be 2.5A apart are (from the pdb file)
ATOM 1178 ND2 ASN 69 51.852 28.333 61.013
ATOM 2171 O4 T 121 50.434 30.678 61.471

I am just not sure how to write the restraint.
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Received on Wed Dec 17 2008 - 01:20:40 PST
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