ermod-0.3.alpha5 released
nobuyuki
The version 0.3.alpha5 is now available at https://sourceforge.net/projects/ermod/files/ermod-0.3%20%28experimental%29/
This version has the following features.
The ermod program does not output the self-energy distribution slfeng.XX at default. A key of selfcal is defined to output the self-energy distribution. This new default setup is particular convenient in the calculation of protein solvation. It is now unnecessary for most cases to perform the procedures regarding peread and EcdInfo described in https://sourceforge.net/p/ermod/wiki/ProteinSolvation/
There was a bug in case that the soln system contains more than one molecules for the solute species. The bug has been fixed, and the ermod procedure is described in https://sourceforge.net/p/ermod/wiki/MoreThanOneSolute/. On the user's side, there is nothing special to do for handling the system containing more than one solute molecules.
When the ermod program is used with an NAMD trajectory, it is no more necessary to prepare a .xst file. The cell information is directly read from the .dcd file and the file of HISTCELL linked to .xst file is not created by the gen_input script.
The predetermined directories and filenames for the slvfe program is now flexible.