questions about applying patches

From: Ralph Jimenez (
Date: Thu Nov 03 2005 - 14:23:27 CST

I have two questions about the procedure for applying patches in PSF
  If I'm building the PSF for a heme protein with O2, and/or His bound
to the Fe heme, do I need to specify the O2 as a different chain, or can
it be included within the HEM segment?

  Second, do I need to use particular names for the ligand and Fe-Heme
atoms for the patch to work properly? The CHARMM stream files that
specify HEME-related topology seem to imply the need for specific names...

Ralph Jimenez, Ph.D.
JILA and Department of Chemistry
440 UCB
University of Colorado, Boulder
Boulder, CO 80309-0440
Tel: (303) 492-8439
FAX: (303) 492-5235

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