Tinkergpu:Forcebalance

From tinkergpu
Revision as of 19:13, 6 June 2018 by Liuchw (talk | contribs) (Created page with " *ForceBalance is an automatic optimization tool that originally developed by Lee-Ping Wang et al. Please read the papers I listed here to get a basic understanding of ForceBa...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigation Jump to search
  • ForceBalance is an automatic optimization tool that originally developed by Lee-Ping Wang et al. Please read the papers I listed here to get a basic understanding of ForceBalance.

         [1] Wang, L.-P.; Head-Gordon, T.; Ponder, J. W.; Ren, P.; Chodera, J. D.; Eastman, P. K.; Martinez, T. J.; Pande, V. S., Systematic Improvement of a Classical Molecular Model of Water. The Journal of Physical Chemistry B 2013, 117, 9956.

         [2] Laury, M. L.; Wang, L.-P.; Pande, V. S.; Head-Gordon, T.; Ponder, J. W., Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model. The Journal of Physical Chemistry B 2015, 119, 9423. (AMOEBA14 paper)

         [3] Wang, L.-P.; Head-Gordon, T.; Ponder, J. W.; Ren, P.; Chodera, J. D.; Eastman, P. K.; Martinez, T. J.; Pande, V. S., Systematic Improvement of a Classical Molecular Model of Water. J. Phys. Chem. B 2013, 117, 9956. ('iAMOEBA'paper)

In the following I will provide a tutorial on how to set up and run ForceBalance according to my experience. 

  • ForceBalance Installation
  • ForceBalance setup
  • Parallel jobs on multiple computer nodes