The recent Xsim release has turned-up several minor bugs:
1. The simulation program does not like shift labels (The 5th column in
"edit chemical shifts" in the Xsim's Spin System menu) that begin
with a digit. As a work-around simply make sure you labe a shift as,
say, "H2A" rather than as simply "2A". The most recent Xsim has a
built-in work-around that will pre-pend an underscore to a label
that begins with a digit. ie "2" would automatically become "_2".
2. Xsim's "showmatch" feature will show any unassigned lines as being
assigned to zero frequency. If both the assigned line and zero frequency
happen to be within the display window an assignment line will be drawn,
even though the line is not assigned. This is a cosmetic bug only, and
in no way affects the analysis. This bug is fixed in the most recent
Xsim release (960501).
3. Run-time library locations seem to be a problem for some
Solaris installations, affecting only nummrit and not Xsim. Rather
than playing around with "LD_LIBRARY_PATH" - which should in principle
cure the problem - we have made the Solaris version statically linked.
SGI and HP versions are unaffected.
Updated versions of the Xsim binaries and the Solaris nummrit binary
are available on pauli.chem.umanitoba.ca in the directory pub/marat.
The usual anonymous ftp procedures apply. There is no need to download
the entire package. Just download the executables that you require,
and replace the existing ones. They are typically located in
/usr/local/bin). Also check that you have the correct permissions
(typically 755 or -rwxr-xr-x).
Cheers!
-Kirk
-- Kirk Marat, PhD - NMR Facility Manager | barf [ba:rf] 2. v.i. "He Dept. of Chemistry / Prairie Regional NMR Centre | suggested using FORTRAN, Winnipeg, Manitoba, R3T 2N2, CANADA | and everybody barfed." ph: (204) 474-6259, FAX: (204) 275-0905 |