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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Received on Sun Mar 26 2006 - 06:10:06 PST
