version 0.3.alpha8 released
nobuyuki
The version 0.3.alpha8 is now available at http://sourceforge.net/projects/ermod/files/ermod-0.3%20%28experimental%29/
In this version, the following features are added;
The scheme of dispersion correction on Lennard-Jones interaction is implemented in the modified slvfe.F90 program prepared in the extensions directory. THIS WILL NOT BE ENABLED BY DEFAULT! See extensions/README for details.
The gromacs-type potential switch and the force switch for the LJ interaction are implemented with a new key of ljswitch.
A key of insstructure is introduced to select some solute structures according to the solute RMSD relative to the reference structure.
A procedure is defined which conducts a best-fit of the host (presumably protein) to the reference structure and inserts the solute (presumably ligand) within an given range of RMSD.