[gmx-users] Changing Ionic strength in gromacs
machuque at itqb.unl.pt
Wed Nov 24 15:23:21 CET 2004
I'm posting this message for a 2nd time hoping that someone (developers!!!)
can give me a hint.
I would like to know how Gromacs calculates the Ionic Strength of my system
(protein + solv + ions)?
The manual only refers to the Generalized-Reaction-Field and mentions:
"The ionic strength is computed from the number of charged (i.e. with non
zero charge) charge groups"
Running a small MD and checking the output, it shows: I = 0
It seams to me that with or without counterions, Gromacs is setting the
Ionic Strength and kappa to zero, is this correct?
ITQB-Instituto de Tecnologia Química e Biológica
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E-mail1: machuque at itqb.unl.pt
E-mail2: masm at fc.ul.pt
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