AMBER Archive (2005)

Subject: AMBER: sander.QMMM and fcap

From: Claudio Morgado (lupusfortis_at_alexandria.cc)
Date: Thu Mar 17 2005 - 07:56:34 CST

Dear Amber users (in particular Amber developers),

I was reading the QMMM simulation tutorial and noticed that
there is no restraint energy in the output files, even though
the calculations were done using a weak restraint force (fcap =
1.5). I know this was fixed for sander (patch 33) but it seems
that there is no patch for sander.QMMM. I can see no reason why
these hybrid calculations shouldn't have a restraint energy
term, but if I'm wrong please let me know!

Thank you.

Kind regards,

Claudio
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