Module AmberEntropyMaster

source code

Parallellized AmberEntropist calculation.

Classes

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AmberEntropyMaster
Run many AmberEntropist calculations on many nodes.

Variables

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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

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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)