Re: Define flexible residues during MD simulation

From: Bill Ross <>
Date: Tue 23 Oct 2001 21:14:35 -0700 (PDT)

        Dear Amber users,
        Is here a way to define flexible residues group within a
        distance (like 20 A) of a mass center for MD simulation
        automatically? Or, you have to do that manually.

CUTRES in carnal generates the input for sander, e.g.:

  GROUP g1 (RES 1);
  CUTRES c1 g1 20.0;

for 20A from the center of mass of the 1st residue.

Bill Ross
Received on Tue Oct 23 2001 - 21:14:35 PDT
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