Sumith Yesudasan

2 Questions 8 Answers 0 Followers

Questions related from Sumith Yesudasan

What is the need for time reversible alorithms molecular dynamics?

Why do people prefer time reversible algorithms in Molecular Dynamics? For example Verlet integration is preferred to Runge-Kutta, Nose Hoover thermostat preferred to Andersen, etc...Are there any...

04 April 2015 6,210 2 View

Does anybody know any benchmark data for Ewald / SPME / PME routines?

I have written a code and having hard time to validate SPCE water with Gromacs. I have looked into the data given at NIST (http://www.nist.gov/mml/csd/informatics_research/spce_refcalcs.cfm) and...

06 June 2014 9,078 1 View