Updated dockonsurf.inp sample file.
Implemented the possibility to chose the surface H acceptors
Implemented Chemcat Angles
Corrected typos and letter case errors.
A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.
Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.
Updated dockonsurf.inp
Changed collision_bottom option name to min_coll_height
Included the ads_algo option in the input file. Fixed the default value of surface normal vector.
Check for options 'code', 'subm_script' is consistent with dry runs and running locally.
Changed input option from collision_bottom_z to collision_bottom
Included surf_file, molec_neigh_ctrs and surf_norm_vect as input parameters
Check if the input file of the code used for calculations is readable by the relevant library. Removed project_name from the mandatory options in Global.
Removed non used options from input and added new option on tests
Added the submission of jobs to the SGE batch queuing system
Revert "Changed rmsd for rms"
This reverts commit 5571316d
Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.
Changed rmsd for rms
Included, the necessity to specify the molecule file to be adsorbed, in the input.
Included tests to the implemented functions to check new commits don't mess things up
Moved the input file option from 'Global' to each relative section and changed the values of options to non-default ones.
more bugfixes after heavy testing
Corrected some bugs
Module to read dockonsurf input files
renamed the input file
Added a folder to provide some examples at the present commit only a sample input file is provided