From: Ralph Jimenez (rjimenez_at_jila.colorado.edu)
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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