Keywords
Molecular dynamicsPeriodic boundary conditionsBoundary (topology)Simple (philosophy)Dynamics (music)Boundary value problemMoleculeStatistical physicsPhysicsMechanicsChemical physicsMaterials scienceChemistryComputational chemistryMathematicsMathematical analysis
Affiliated Institutions
Related Publications
A multiconfiguration self-consistent reaction field response method
A multiconfiguration self-consistent reaction field linear response method is presented for calculating frequency-dependent molecular properties as well as electronic excitation...
Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective
The semiempirical Hamiltonians MNDO, AM1, PM3, RM1, PDDG/MNDO, PDDG/PM3, and SCC-DFTB, when used as part of a hybrid QM/MM scheme for the simulation of biological molecules, wer...
CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations
Abstract A first‐generation fluctuating charge (FQ) force field to be ultimately applied for protein simulations is presented. The electrostatic model parameters, the atomic har...
Simulations of a Protein Crystal with a High Resolution X-ray Structure: Evaluation of Force Fields and Water Models
We use classical molecular dynamics and 16 combinations of force fields and water models to simulate a protein crystal observed by room-temperature X-ray diffraction. The high r...
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadru...
Publication Info
- Year
- 1984
- Type
- article
- Volume
- 105
- Issue
- 5
- Pages
- 495-500
- Citations
- 609
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
609
OpenAlex
Cite This
Axel T. Brünger,
Charles L. Brooks,
Martin Karplus
(1984).
Stochastic boundary conditions for molecular dynamics simulations of ST2 water.
Chemical Physics Letters
, 105
(5)
, 495-500.
https://doi.org/10.1016/0009-2614(84)80098-6
Identifiers
- DOI
- 10.1016/0009-2614(84)80098-6