perl script to compute optimized covalent radii for qm/mm calculations
akoh... at gmail.com
Wed Aug 22 16:33:04 UTC 2007
please find in the files section a perl script to compute
optimized values for RADIUS and CORR_RADIUS
for the &FORCE_EVAL&QMMM&MM_KIND
sections in qm/mm calculations based on the classical
force field parameters (including hand optimized settings
for water, teo please re-check whether they are up-to-date).
the script was written by guillaume and then generalized
(= messed up) by me. so send any praise to guillaume and
blame me for the bugs.
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