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Hello Yves--
>
> I am discovering that it is possible to print 16 digit in the energy result,
> in a message you were answering.
> As I am a very old of XPLOR I did know that. I was using hexadecimal for
> numbering big PDB, but how to write such big energy numbers with
> XPLOR-NIH?
Well, there were many digits in that case because of a numerical
overflow. In general, you can get a more digits of energy by adding a
trajectory object to the ivm:
class PrintTraj:
def __init__(s,term,printInterval):
s.term=term
s.printInterval=printInterval
def write(s,stepNum,stepSize):
if stepNum % s.printInterval == 0:
print "%.16e" % s.term.calcEnergy()
then add this to the IVM object before running dynamics:
dyn.setTrajectory( PrintTraj(noe,10) )
This example would print the NOE energy to 16 digits (after the decimal
point) every 10 steps.
best regards--
Charles
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