Version 1.3 Major ReleaseNotes
Wang, L-P. et al, "Systematic Improvement of a Classical Molecular Model of Water", J. Phys. Chem. B 117, 9956 (2013). (2013) View
Many improvements; added three tutorial examples. Software is under active development so check back often!
Fitting of water enthalpy of vaporization. Distribution now comes with six test cases.
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.
First release - code is documented, installers have been tested. There is one test case, more to come. Expect more updates to come very soon!
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.
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.
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.