[gmx-users] Fwd: Assistance
tsjerkw at gmail.com
Wed Jul 30 09:14:08 CEST 2008
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---------- Forwarded message ----------
From: willons999 <willons999 at 163.com>
To: tsjerkw at gmail.com
I'm a new gmx-user ,and simulating a P450 structure. I know you are an
expert in gmx.
I have a problem with pdb2gmx simulating a iron-sulfur bond. In the
pdb file heme-Fe atom is covalently bonded to Cys-S atom. However,
after pdb2gmx the Fe-S bond is broken and a new bond S-H is formed. Is
it possible to allow that bond Fe-S is not broken in pdb2gmx? And how?
Thank you very much!
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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