Package Biskit :: Module AmberEntropyMaster
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Module AmberEntropyMaster

source code

Parallellized AmberEntropist calculation.

Classes [hide private]
  AmberEntropyMaster
Run many AmberEntropist calculations on many nodes.

Variables [hide private]
  slave_path = T.projectRoot()+ "/Biskit/AmberEntropySlave.py"
  niceness = {'default': 0}
  hosts = cpus_all [: 80]
  f = T.testRoot()+ '/Amber/AmberEntropyMaster/'
  rec = f+ 'rec/traj.dat'
  lig = f+ 'lig/traj.dat'
  com = f+ 'com/traj.dat'
  out = f+ 'entropy.out'
  master = AmberEntropyMaster(rec, lig, com, out, step= 1, atom...

Variables Details [hide private]

slave_path

Value:
T.projectRoot()+ "/Biskit/AmberEntropySlave.py"                        
      

niceness

Value:
{'default': 0}                                                         
      

hosts

Value:
cpus_all [: 80]                                                        
      

f

Value:
T.testRoot()+ '/Amber/AmberEntropyMaster/'                             
      

rec

Value:
f+ 'rec/traj.dat'                                                      
      

lig

Value:
f+ 'lig/traj.dat'                                                      
      

com

Value:
f+ 'com/traj.dat'                                                      
      

out

Value:
f+ 'entropy.out'                                                       
      

master

Value:
AmberEntropyMaster(rec, lig, com, out, step= 1, atoms= ['CA', 'CB'], v
ar= 'ex1', vrange= '0:10', exrec= [1], exlig= [0], all= 1, hosts= host
s, niceness= niceness, w= 1)