How to prepare file for the partial optimization of the molecule in abinit?

Armand Budzianowski @Armand-Budzianowski

01 January 1970 1 8K Report

Is it possible to make partial optimization of a molecule in Abinit? I would like to fix some selected angles, torsion angles, or distances between atoms in molecule. Maybe you know some input files samples for partial optimization of a molecule and calculation of its energy?

It seams to be easy task to do in Gaussian.

Shibghatullah Muhammady

Dear Armand Budzianowski

As far as I know, Quantum ESPRESSO is able to fix some atomic positions by using '0 0 0' behind each atomic position.

Please check if a similar availability of abinit is provided.

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