Keywords
Affiliated Institutions
Related Publications
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...
Multiple time-step methods in molecular dynamics
A new method for molecular dynamics computer simulations, called the multiple time-step (MTS) method, is described, in which two or more time steps of different lengths are used...
An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4
The use of numerical solutions to atomlike single site potentials as a basis for molecular orbital calculations is investigated. The atomic Hamiltonian is modified by addition o...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Constant temperature molecular dynamics calculation on Lennard-Jones fluid and its application to watera)
Constant temperature molecular dynamics calculation has been carried out on Lennard-Jones liquid simulating argon. This method, proposed recently by Andersen, intends to transfo...
Publication Info
- Year
- 1971
- Type
- article
- Volume
- 10
- Issue
- 3
- Pages
- 257-261
- Citations
- 552
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1016/0009-2614(71)80281-6