Qiao Baofu wrote:
Hi David,
Thanks for your reply!
It is a pure ionic liquid system. I compared this energy result with
that of another system, found that the term of "Coul.-recip." is very
smaller (-4664.24) than another system's result (- 56014.1). All other
terms of the energy are in the same order of magnitute.
What does Coul.-recip mean?
Energy from PME.
Please do a simulation of a single ion in vacuum (same box size) and
from that determine the single molecule energy. You have to subtract
this N times from your potential energy.
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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