Hi -
I have upgraded to 2.9.7 from 2.9.1 with relatively few problems.
I am on a Linux 2.4.27-1-686-smp kernel.
First - a minor point:
The testDist scripts work, but give incorrect output I get the following
2 lines
in my output files instead of one when running the runTests script:
/data/tasbu/proj/src/xplor-nih-2.9.7/test/bin.Linux_2.4_i686
XPLOR-NIH version 2.9.7
is at the top of all my output files.
Not sure why there is a path before the XPLOR_NIH bit - but it does mess
up your parsing
for comparing outputs.
The more important issue is the I was using a modified version of your
monteCarlo.py code.
I am now getting a different behavior. The general flow is:
set initial internal coordinates
while not done:
set internal coordinates ( random_ics )
evaulate energy
if not acccepted:
reset internal coordinates to inital values
That worked fine in xplor-nih.2.9.1 but now I cannot reset the ics as I
did before - it seems that
the atom positions never get reset to the original positions. Do you see
any reason why
oldCoords = s . pos()
s . setPos ( newCoords )
s . getEnergy()
s . setPos ( oldCoords )
would not re-establish the old positions? Is there something else that
now needs to be reset?
Thanks for your help -
Tom
