References¶
Cited Works¶
Mark James Abraham, Teemu Murtola, Roland Schulz, Szilárd Páll, Jeremy C. Smith, Berk Hess, and Erik Lindahl. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX, 1-2:19–25, 9 2015. URL: https://linkinghub.elsevier.com/retrieve/pii/S2352711015000059, doi:10.1016/j.softx.2015.06.001.
H.J.C. Berendsen, D. van der Spoel, and R. van Drunen. GROMACS: A message-passing parallel molecular dynamics implementation. Computer Physics Communications, 91(1-3):43–56, 9 1995. URL: https://linkinghub.elsevier.com/retrieve/pii/001046559500042E, doi:10.1016/0010-4655(95)00042-E.
Ming Huang and Cameron F. Abrams. HTPolyNet: A general system generator for all-atom molecular simulations of amorphous crosslinked polymers. SoftwareX, 21:101303, 2023. URL: https://doi.org/10.1016/j.softx.2022.101303, doi:10.1016/j.softx.2022.101303.
Chunyu Li and Alejandro Strachan. Molecular simulations of crosslinking process of thermosetting polymers. Polymer, 51(25):6058–6070, 11 2010. doi:10.1016/j.polymer.2010.10.033.
Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case. Development and testing of a general Amber force field. Journal of Computational Chemistry, 25(9):1157–1174, 7 2004. doi:10.1002/jcc.20035.
Other Reference Material¶
Detailed specifications of the *.mol2 file format can be found here: reference-guide/mol2-reference.pdf (Downloads a PDF).