[gmx-developers] g_rdf features
ntelll at gmail.com
Sun Aug 15 00:29:11 CEST 2010
There are two features of g_rdf that I think that they are useful to be
included in next release.
1. A flag to force intermolecular ONLY site-site rdfs. With current
version, there are some
ways to do this calculation, but a unique flag defining this, I think is
useful by many aspects.
2. A flag to set an upper cutoff for the rdf calculation (like -rcut for
the lower distance cut-off) for speed
reasons (no reason in most cases to calculate for example O-O rdf
at distances up to 40 A for water).
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