AMBER Archive (2006)

Subject: AMBER: Ewald and ibelly

From: Austin B. Yongye (ayongye_at_chem.uga.edu)
Date: Sun Mar 19 2006 - 10:36:53 CST

Dear Amber users,
I ran some periodic boundary, constant pressure simulations with both
Ewald (pme) and ibelly options turned on.
The output file has this warning section:

Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!

Besides this, my Ewald error estimates are of the order of a tenth of a kcal.
However, when I use the restraint option (ntr=1) to restrain certain
residues in my molecule and with use_pme=1, I get reasonable error
estimates (~10^-4).
I would like to know if there is some literature as to why this happens.
austin-

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