[CP2K:226] perl script to compute optimized covalent radii for qm/mm calculations

Teodoro Laino teodor... at gmail.com
Wed Aug 22 22:17:54 CEST 2007


Hi Axel,
between a jump and the other..  ;-) by the way did you try the QMMM- 
SE after the last bug-fix of sunday?

teo

On Aug 22, 2007, at 6:33 PM, Axel wrote:

>
> hi!
>
> 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.
>
> cheers,
>     axel.
>
>
> >




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