Filename: GaMD-scheme.jpg | |||
Revision 1.1 | jim | 2017/02/03 21:39:32 | None |
Gaussian accelerated MD (GaMD) implementation by Andrew Pang and Yi Wang. |
Filename: TI.eps | |||
Filename: colvars_diagram.pdf | |||
Revision 1.2 | jim | 2016/10/07 16:14:21 | +418 -428 |
Colvars update from Giacomo Fiorin and Jerome Henin. - Parallel calculation of center-of-mass based variables - Shared-memory parallel calculation of many variables (requires CkLoop) - Change in ABF convention: PLEASE SEE http://colvars.github.io/README-totalforce.md - Extended-system ABF method by the CZAR estimator - Histogram calculation on ensembles of variables, with optional weights - Probability distribution restraints - Contributed variable types: dipoleAngle (Alejandro Bernardin), groupCoordNum (Alan Grossfield) - Scripting command "cvcflags" to optimize performance of complex colvars - Scripting commands getappliedforce to gettotalforce to implement thermodynamic integration-based methods - Improved error handling in user input and Tcl scripts | |||
Show difference between Revision 1.1 and 1.2 |
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