Dear all,
I have a question concerning the calculation of the Coulomb interaction
energy with a user defined table.
I generated a table where o n l y the coulomb interaction is multiplied by
a factor a=2 and furthermore I used the following settings in the mdp
file:
energygrps= Protein SOL
energygrp_table = Protein SOL
rlist = 1.0
rcolumb = 1.0
rvdw = 1.4
vdwtype = cut-off
coulombtype = PME-User
fourierspacing = 0.12
pme_order = 4
optimize_fft = yes
I expected that the coloumb interaction Protein-SOL (E_{user})is 2 times
bigger than the coloumb interaction Protein-SOL (E_{ref.})which result from a
reference trajectory with coulombtype = PME.
But actually the energies deviate like :
min( E_{user}-2*E_{ref})/E_{user} ) ~ 10%
max( " " ) ~ 25%
When I use a factor of a=1 then the coloumb interaction Protein-SOL
resulting from the mentioned mdruns are exactly the same.
Can someone explain me the origin of this deviations ?
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