From: Leonardo G. Trabuco (ltrabuco_at_ks.uiuc.edu)
Date: Mon May 01 2006 - 15:58:26 CDT
On Mon, May 01, 2006 at 04:14:35PM +0100, Maria Gonzalez wrote:
> I have a set of 'unstable' protein structures that
> I have inserted in a lipid membrane. I would like to
> run a minimisation so that the lipids and water
> wrap the proteins, but conserving the initial geometry
> of the protein structure intact.
> The question is, is there a way to run a minimisation
> on only a set of atoms? In my case, the lipids and
Yep, you can use fixed atoms. Check out the documentation:
Basically you specify a PDB file that has one of the columns filled with
0's and 1's, 1 standing for "fix this atom". The default column is the
occupancy field, but you can change that.
-- Leonardo Giantini Trabuco Ph.D. student Center for Biophysics and Computational Biology University of Illinois at Urbana-Champaign
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