Dear xplor user,
I updated xplor-nih to version 3.3 (needed after update of my MACBook Pro in
OSX 10.15.7)
When running a python script for water refinement that worked well with
xplor-nih 2.46, I encounter an error (below) on the same data previouly used in
input and with that same script (very similar to the wrefine.py of the
distribution)
Thank in advance for any suggestion.
Best regards.
Philippe.
SELRPN> (not (resn TIP3 or PSEUDO or name H*)) around 4.000000) or
((segid W000 and name oh2) and
SELRPN> (segid wat# and not name H*) around 2.400000) or ((segid
W000 and name oh2) and
SELRPN> not (not (resn TIP3 or PSEUDO or name H*)) around
8.000000))) end
X-PLOR>end
Error calculating structure 0: Segid count too large
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BOMLEV= 0 reached. Program execution will be terminated.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Subroutine DIE called . Terminating
[stdin](1): xplor.execfile('wrefine.py')
########################################################################
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