Emanuel Karl Peter

4 Questions 13 Answers 0 Followers

Questions related from Emanuel Karl Peter

System size for dielectric properties of solvent and solutes. How can dielectric properties be derived for small sub-groups of the system ?

The dielectric constant and frequency dependent dielectric properties have been successfully calculated from molecular dynamics simulation trajectories. The Kirkwood factor is derived from the...

10 October 2017 7,894 0 View

Are free energies from molecular dynamics simulations with restraints or constraints reliable ?

Hello. I have a question regarding thermodynamic integration schemes based on a linear coupling parameter and subsequent integration over the potential energy gradient to determine free energies...

01 January 1970 382 5 View

Forcefield-parameters; Is there any temperature dependence? How reliable are parameters?

My question is regarding Molecular Dynamics forcefield parameters (FF-params). To the best of my knowledge, FF-params are determined as a first guess from potential energy scans using ab-inito /...

01 January 1970 7,291 14 View

Arbitrary timestep Molecular Dynamics method ?

Dear Specialists, In a featured article by R. Elber, J. Meller, R. Olender, J. Phys. Chem. B, 103, 999-911 (1999), the authors presented a fascinating Molecular Dynamics method which allows...

01 January 1970 9,402 5 View