MOBCAL Codes for CCS calculation
Our reparameterized MOBCAL codes for calculating collision cross section (CCS)
(Original code was from the Jarrold group)
The following zip file includes
- Modified MOBCAL code for CCS(He) calculation to adopt MMFF parameters and the Exp6 potential (ref 1)
- Modified MOBCAL code for CCS(N2) calculation to adopt MMFF parameters and the Exp6 potential (ref 2)
- Additional parameters for calculation
- Manual
References
1. Lee, J. W.; Davidson, K. L.; Bush, M. F.; Kim, H. I. "Collision Cross Sections and Ion Structures: Development of a General Calculation Method via High-quality Ion Mobility Measurements and Theoretical Modeling" Analyst, 2017, 142, 4289-4298.
2. Lee, J. W.; Lee, H. H. L.; Davidson, K. L.; Bush, M. F.; Kim, H. I. "Structural Characterization of Small Molecular Ions by Ion Mobility Mass Spectrometry in Nitrogen Drift Gas: Improving the Accuracy of Trajectory Method Calculations" Analyst, 2018, 143, 1786-1796.
