Hi, I know the fundamentals, I'm would like an update on the available open-source software.
I have a set of small molecules and drug molecules. I've derived their ground state structure using ORCA QM software. I would then like to use those structures in GROMACS molecule dynamics software.
What is the latest software that would derive force constants for bond length and bond angle (and dihedral) and partial charges for any of the packaged forcefield that comes with GROMACS (amber, opls, charmm, opls, etc)?
Thanks
Anthony
You may try ForceGen (https://sourceforge.net/projects/forcegen/files/), which is a FOSS and can help in deriving force constants.
Normal mode analysis is enough. Higher-mode contributions are small for stiff degrees of freedom.
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