[CP2K-user] [CP2K:18041] CP2K compatible software for fitting classical MD force field parameters

Paolo Sebastiano Floris pa.floriss at gmail.com
Wed Nov 16 12:34:23 UTC 2022

Hello everyone!

I am new to CP2K but this group and the official website have been quite 
helpful in getting started.

I need to develop a classical MD force field for a specific organic 
molecule and I would like to know what software is corrently available to 
perform the fitting procedure needed to generate the force field parameters.

I am especially in need for a software that has the capability to fit 
torsional potentials such as harmonic, multi-harmonic or Fourier 
potentials. If it has the capability for user-defined torsional potential, 
it will be equally fine.

I have come up on some of these softwares but they are either not 
compatible with CP2K or they are limited to 3-body potentials. How would 
you advise me to proceed?

Thank you,
Paolo Sebastiano Floris

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