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Re: Optimize the DA-complexe geometry using PCM

Alex Granovsky


D-PCM is not stable in situations when two or more PCM spheres are in
close proximity so that small variations of geometry may cause spheres
to overlap or disjoin.

Try to enlarge PCM spheres a bit.

The default PCM scaling factor (the factor used to multiply element's
VDW radii on it to obtain radii of PCM spheres) is 1.2
This can be changed as follows:

 $pcmcav alpha(1)=1.3 $end

The input above will set scaling factor to 1.3

Hope this helps.

Kind regards,
Alex Granovsky

On Wed Jun 7 '17 3:59pm, Khimich wrote
>Dear Alex. Dear Firefly Users.

>I ran into a problem when optimize the geometry of DA complexes using PCM.
>Strange energy minima are periodically observed.

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