Mar 31, 2014
67 MB
Linux
Source code
ForceBalance
Systematic force field optimization.
Version 1.3.1
Mar 31, 2014
Version 1.3 Major ReleaseNotes
PLEASE CITE THESE PAPERS
Wang, L-P. et al, "Systematic Improvement of a Classical Molecular Model of Water", J. Phys. Chem. B 117, 9956 (2013). (2013) View
Previous Releases
Version 1.1
Mar 24, 2013
Version 1.0
Nov 21, 2012
Many improvements; added three tutorial examples. Software is under active development so check back often!
0.12 Release 0
May 08, 2012
Fitting of water enthalpy of vaporization. Distribution now comes with six test cases.
Download Links
May 08, 2012
13 MB
Any
Source code
Python module, executable script, documentation, examples
0.11 Release 1
Apr 29, 2012
Many additions to the code, including: (1) Objective function for experimental density of water. (2) OpenMM interface for evaluating interactions in OpenMM, and reading / writing XML files. (3) Internal test case (006) which should run correctly without any external software. There is also an OpenMM interface for reading and writing XML files, and evaluating the interactions using OpenMM.
Download Links
Apr 29, 2012
4 MB
Any
Source code
Python module, executable script, documentation, examples
0.11 Release 0
Jan 01, 2012
First release - code is documented, installers have been tested. There is one test case, more to come. Expect more updates to come very soon!
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Jan 07, 2012
3 MB
Linux
Source code
Python module, executable script, documentation, examples
ForTune version 0.10
Nov 21, 2010
Old force matching code (ForTune) developed by Lee-Ping Wang and Jiahao Chen at MIT. It has some features not ported over to ForceBalance yet, for example the self consistent parameterization cycles.
Gromacs-WCV
A modified version of the Gromacs simulation software that supports fluctuating charge force fields (QTPIE) and an improved exp-6 van der Waals function.
Version 1.0
Nov 21, 2012
This is a modified version of GROMACS 4.5.5. Intel compilers required to compile. Compared to GROMACS 4.0.7-X2 (previous release), analytic derivatives have been removed. The Q-Chem interface was also removed but will return soon.
Previous Releases
0.11.0
Dec 20, 2011
Initial upload of GROMACS-4.0.7-X2 to the SimTK website. Note that while this code is fully functional, it may be a bit harder to compile than the original GROMACS. Notably, it requires Intel MKL libraries and also uses GLib for its hash table functions.