charges on Asp, Glu, Arg, Lys residues

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Wed Sep 18 22:33:59 EST 1996

we do refinement against experimental data, not molecular dynamics ;-)
we do our simulations largely in vacuum, which means that use of
full charges can easily lead to artefacts (e.g., charged sidechains
being forced by the elec term to form a salt link even though the
density says they should each point somewhere else)
i tend to switch off elec and pele nowadays alltogether, in particular
during sa runs
my 2 oere

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