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cpc.lib.gromacs.grompp Namespace Reference

Classes

class  GromacsError
 

Functions

def procSettings
 
def grompp
 
def merge_mdp
 
def extract_mdp
 
def tune_fn
 
def grompp_multi
 
def mdrun_multi
 
def grompp_mdrun_multi
 

Variables

tuple log = logging.getLogger('cpc.lib.grompp')
 

Function Documentation

def cpc.lib.gromacs.grompp.extract_mdp (   inp)
def cpc.lib.gromacs.grompp.grompp (   inp)
def cpc.lib.gromacs.grompp.grompp_mdrun_multi (   inp)
def cpc.lib.gromacs.grompp.grompp_multi (   inp)
def cpc.lib.gromacs.grompp.mdrun_multi (   inp)
def cpc.lib.gromacs.grompp.merge_mdp (   inp)
def cpc.lib.gromacs.grompp.procSettings (   inp,
  outMdpDir 
)
Process settings into a new mdp file, or return the old mdp file if
   there are no additional settings.
def cpc.lib.gromacs.grompp.tune_fn (   inp)

Variable Documentation

tuple cpc.lib.gromacs.grompp.log = logging.getLogger('cpc.lib.grompp')