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config.conf
executable file
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config.conf
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[Environment Selection]
# The atoms exerting the electric field
sele_environment = segid PROA
[Probe Selection]
# Provide the probe selection for the MODE of you choice
# e.g. if bond is used, then modebond1 and modebond2 must be defined.
mode = ATOM # ATOM or BOND or COORDINATE
selatom = segid PROA and (resid 160 and name OG)
selbond1 = segid PROA and (resid 160 and name OG)
selbond2 = segid LIG and name C1
targetcoordinate = [0,0,0]
remove_self = True # For COORDINATE mode only, whether remove the
# contribution of self within a cutoff of the coordinate
remove_cutoff = 1 # in Angstrom
[Solvent]
include_solvent = True # or False
solvent_cutoff = 10 # in Angstrom
solvent_selection = segid TIP3
[Time]
begintime = None # begintime/endtime allow users to evaluate part of the trajectory
endtime = None
dt = 10 # Frequency of frames written in your trajectory (in picosecond)