[Xplor-nih] comprehension problem in anneal.py source code
Marco Roeben
roeben at fmp-berlin.de
Tue Jun 5 09:19:26 EDT 2007
Hello everyone,
I'm quite new to xplor-nih and I've encountered a small comprehension problem
in the anneal.py python script from xplor-nih/eginput/gb1_rdc.
In def calcOneStructure(loopInfo): (line numer 267) there is following part
defined:
# optional cooling in Cartesian coordinates
#
protocol.initDynamics(minc,
potList=potList,
numSteps=100, # at each temp: 100 steps or
finalTime=.4 , # .2ps, whichever is less
printInterval=100)
#cart_cool.run()
Is this true, that when I delete the last hash character '#' then additional
calculation should be initiated, but 'cart_cool' isn't anywhere else defined.
Shouldn't there someone exist something like
cart_cool protocol.initDynamics(...) ?
with best regards
Marco
More information about the Xplor-nih
mailing list