RIGID DYNAMICS problems--please help

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Fri Feb 6 06:46:24 EST 1998


since group movements will distort the geometry
at the borders between groups, you should not
include bond lengths, angles etc (within the
groups they shouldn't change anyway); also
i see no reason for using the harmonic term
hence, something like:
flags exclude * include vdw pvdw xref end
might help (i noticed you have PVDW on, but
no X-ray term included ??)
--cd



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