AMBER Archive (2008)

Subject: AMBER: distance restraint in minimization

From: Taufik Al-Sarraj (taufik.alsarraj_at_utoronto.ca)
Date: Tue Dec 16 2008 - 12:46:22 CST

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.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu