# GromacsWrapper: Global User Configuration File 

[DEFAULT]

# Directory to store user templates and rc files.
configdir = ~/.gromacswrapper

# Directory to store user supplied queuing system scripts.
qscriptdir = %(configdir)s/qscripts

# Directory to store user supplied template files such as mdp files.
templatesdir = %(configdir)s/templates

# Directory to store manager configuration files
managerdir = %(configdir)s/managers

[Gromacs]
# Release of the Gromacs package to which information in this sections applies.
release = 5.1.1

# tools contains the file names of all Gromacs tools for which classes are generated.
# Editing this list has only an effect when the package is reloaded.
# (Generated with 'ls [^Gac]*' from the Gromacs bin dir)
tools = 
	gmx:cluster     gmx:dyndom      gmx:mdmat       gmx:principal  gmx:select   gmx:wham        gmx:mdrun               gmx:convert-tpr
	gmx:do_dssp     gmx:clustsize   gmx:enemat      gmx:protonate  gmx:gangle   gmx:wheel       gmx:mdrun_d             gmx:trjcat
	gmx:editconf    gmx:confrms     gmx:energy      gmx:mindist    gmx:rama     gmx:sham        gmx:x2top               gmx:trjconv
	gmx:eneconv     gmx:covar       gmx:filter      gmx:morph      gmx:rdf      gmx:sigeps      gmx:solvate             gmx:pdb2gmx
	gmx:anadock     gmx:current     gmx:gyrate      gmx:msd        gmx:sorient  gmx:genconf     gmx:insert-molecules
	gmx:anaeig      gmx:density     gmx:h2order     gmx:nmeig      gmx:rms      gmx:spatial     gmx:genion      
	gmx:analyze     gmx:densmap     gmx:hbond       gmx:nmens      gmx:rmsdist  gmx:spol        gmx:genrestr    
	gmx:angle       gmx:dielectric  gmx:helix       gmx:nmtraj     gmx:rmsf     gmx:tcaf        gmx:check       
	gmx:bar         gmx:helixorient gmx:order       gmx:rotacf     gmx:traj     gmx:dump        gmx:trjorder
	gmx:dipoles     gmx:kinetics    gmx:pme_error   gmx:rotmat     gmx:tune_pme gmx:grompp      gmx:mk_angndx
	gmx:bundle      gmx:disre       gmx:lie         gmx:polystat   gmx:saltbr   gmx:vanhove     gmx:make_edi    
	gmx:chi         gmx:distance    gmx:potential   gmx:sas        gmx:velacc   gmx:make_ndx    gmx:xpm2ps

# which tool groups to make available as gromacs.NAME
groups = tools

[Logging]
# name of the logfile that is written to the current directory
logfilename = gromacs.log

# loglevels (see Python's logging module for details)
#
# ERROR    only fatal errors
# WARN     only warnings
# INFO     interesting messages
# DEBUG    everything
# 
# console  messages written to screen
loglevel_console = INFO
# file     messages written to logfilename
loglevel_file = DEBUG
