New approaches for molecular dynamics si
✍
Ramzi Kutteh
📂
Article
📅
1999
🏛
Elsevier Science
🌐
English
⚖ 560 KB
Three new algorithms are described for imposing nonholonomic constraints in molecular dynamics (MD) simulations, with any additional holonomic constraints. These approaches address the drawbacks of the commonly used Gaussian approach, which requires analytical expressions of the constraint forces an