MassCCS

Massive Collision Cross Section calculations for large macromolecular assemblies (MassCCS). MassCCS is an efficient parallel software for calculating Collision Cross Section (CCS) under the trajectory method (TM) for any macromolecular structure regardless of its size, shape and surface rugosity, without significant loss of accuracy or performance.

MassCCS relies on the linked-cell algorithm for computing intermolecular forces, ellipsoid projection approximation and efficient parallelization techniques that greatly enhance its performance in comparison to available TM CCS codes.

MassCCS is written in C++ and supports OpenMP. Extensive tests on calculation accuracy, speed up gains, and scalability with system size were performed. MassCCS efficiency is particularly scalable for multiple CPU cores.

If you use MassCCS in your research please, cite the following papers:

• S. Cajahuaringa, D. L. Z. Caetano, L. N. Zanotto, G. Araujo and M. S. Skaf, MassCCS: A high performance collision cross-section software for large macromolecules, J. Chem. Inf. Model. 2023, 63, 11, 3557–3566.

• S. Cajahuaringa, L. N. Zanotto, D. L. Z. Caetano, S. Rigo, H. Yviquel, M. S. Skaf and G. Araujo, Ion-Molecule Collision Cross-Section Simulation using Linked-cell and Trajectory Parallelization, 2022 IEEE 34th International Symposium on Computer Architecture and High Performance Computing (SBAC-PAD), Bordeaux, France, 2022, pp. 150-159.

Availability

MassCCS can be easily installed using package manager.

Source code is freely available at GitHub under the LGPL-3.0 license.

Contacts

Please submit a github issue to report bugs and to request new features.

Alternatively you may find the developer here . Please visit our website for more information.