scaled MD with population based reweighting

Site Authored by William Sinko, PhD

An example scaled MD simulation is available as a tar.gz file:

  • Example scaled MD simulation
  • Reweighting python code is available here, as well as a python plotter for 2D free energy surfaces:

  • reweighting code
  • ScaledMD simulations may be run with the next release of Amber, please contact Amber for scaled MD software
  • Amber MD Software
  • scaled MD was developed by William Sinko, Yinglong Miao, Cesar A.F. de Oliveira, and J. Andrew McCammon