Dear Amber User and Developer,
I've been made calculation of my simulation using core-2 quad processor (4
cpu)
First, I'am using 4 x core2quad (16cpu in total), and second I'm trying
using 1 x core2quad (4cpu in total).
===============================
This is the result of mdout from the first Simulation :
Nonbond force 228587.86 (88.04% of Force)
55221 | Bond/Angle/Dihedral 3323.78 ( 1.28% of Force)
and this is the result of mdout from the second simulation :
Nonbond force 337191.76 (96.96% of Force)
55220 | Bond/Angle/Dihedral 6031.02 ( 1.73% of Force)
==============================
There is discrepancy between first and second simulation in the NonBond
force calculation.
My question is this problem will affect the accuracy of my simulation or
not ?
What is the meaning of "Nonbond force 228587.86 (88.04% of Force)" ?
Thank you very much
Setyanto Tri Wahyudi
Lab biokimia komputasi
ITB - Indonesia
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Received on Mon Feb 13 2012 - 03:00:02 PST
