From: Nicholas M Glykos (glykos_at_mbg.duth.gr)
Date: Wed Feb 29 2012 - 08:29:40 CST
> So, is it necessary to neutralize the system even in implicit solvent
> and if so how?
System neutrality is necessary for the PME-PBC combination. Given that
(a) GBIS is incompatible with PME, and, (b) periodic boundary conditions
are not required with GBIS, it would appear that you do not have to
> Also I need to know the implication of ion-concentration in an
> implicitly solvated system.
This appears to be in the 'Theoretical background' section of the NAMD
manual (look for 'Debye screening length').
-- Nicholas M. Glykos, Department of Molecular Biology and Genetics, Democritus University of Thrace, University Campus, Dragana, 68100 Alexandroupolis, Greece, Tel/Fax (office) +302551030620, Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/
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