version 0.3.alpha6 released
nobuyuki
The version 0.3.alpha6 is now available at http://sourceforge.net/projects/ermod/files/ermod-0.3%20%28experimental%29/. In ver 0.3, a snapshot can have its own weight; the weight information is saved in a separate file in the format of
1 (weight of the 1st snapshot)
2 (weight of the 2nd snapshot)
3 (weight of the 3rd snapshot)
....
where the weight needs not be normalized. This function can be useful when user generates the trajectory by employing such a method as umbrella sampling.
The name of the file storing the weight is SysWght for the solution and for the solvent, and is SltWght for the isolated solute used for test-particle insertion. To activate the weight input, wgtsys = 1 in the case of SysWght and wgtins = 1 in the case of SltWght in parameters_er.
SysWght and wgtsys have actually been renamed from SlnWght and wgtsln in order to avoid the filename confusion with SltWght.
In addition, the programs have probably become easier to read.