[AMBER] Ewald force using debugf

From: Zhenyu Meng <fdmm1989.gmail.com>
Date: Mon, 2 May 2016 19:07:17 +0800

Dear Amber users,
I want to export the short range ewald force(real space summation) and long
range ewald force(reciprocal) using debugging mode in sander. My input
script is as attached, but the output result is much deviated from my own
calculation(I wrote a simple code to calculate these two sums,according to
the reference(Understanding Molecular simulation: From Algorithm to
Applications, Daan Frenkel, Berend Smit, pp292-300)).
Is there anyone knowing how to set the parameter to do a normal Ewald
summation, instead of PME? Or is there any reference elaborating the exact
formula Amber used to calculate Ewald summtion?
Your kind help will be highly appreciated!

Mr. Meng Zhenyu
Division of Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University

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Received on Mon May 02 2016 - 04:30:02 PDT
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