CID performance patch; reduced MD times and defaults

qcxms / QCxMS

Quantum mechanic mass spectrometry calculation program

GNU Lesser General Public License v3.0

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Closed JayTheDog closed 3 years ago

JayTheDog commented 3 years ago

Automatically obtain collision distances; first and consecutive collisions
Make the MD time dependent on the number of atoms and automatically scale the MD times per collision -> increase MD with no. of collisions
changed defaults (lchamb 0.125 - 0.25, simMD -> manual_simMD)
ORCA grid fix
introduce more io integers
fixed typos