The theory of conventional constrained molecular dynamics (MD) simulations is reexamined based on a projection operator approach. A new algorithm, named WIGGLE, is presented for MD simulations with internal constraints. At each time step, the algorithm utilizes the constrained accelerations derived from velocity adjustments to satisfy the hidden constraints, and provides both initial and final constrained values that are almost an order of magnitude closer to the desired values than does RATTLE. Its performance is compared with those of RATTLE and SHAKE for an octane molecule. Also presented are a formalism to additionally constrain the angular momentum about the center of mass and an expression for the local energy drift during each integration time step.
Keywords for this software
References in zbMATH (referenced in 9 articles , 1 standard article )
Showing results 1 to 9 of 9.
- Nouri, Nima; Ziaei-Rad, Saeed: A technique for calculating particle systems containing rigid and soft parts (2015)
- Becker, M.M.; Loffhagen, D.; Schmidt, W.: A stabilized finite element method for modeling of gas discharges (2009)
- Davoren, J.M.: Epsilon-tubes and generalized Skorokhod metrics for hybrid paths spaces (2009)
- Gonnet, Pedro; Walther, Jens H.; Koumoutsakos, Petros: -SHAKE: an extension to SHAKE for the explicit treatment of angular constraints (2009)
- Dana, Jason; Weber, Roberto A.; Kuang, Jason Xi: Exploiting moral wiggle room: experiments demonstrating an illusory preference for fairness (2007)
- Zemyan, Stephen M.: On the behavior of the omitted arc of a support point of the class $S$ (2007)
- Bowen, L.; Lyons, R.; Radin, C.; Winkler, P.: A solidification phenomenon in random packings (2006)
- Lee, Sang-Ho; Palmo, Kim; Krimm, Samuel: WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates (2005)
- Tang, Huazhong: On the sonic point glitch (2005)