Iım having some trouble getting normal mode calculations to work using the
mm_pbsa.pl script in AMBER 10.
I tried running the example, and I got this:
=>> Calculating energy / entropy contributions
Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.1
Minimize structure
/projects/BIO/sw/amber10/exe/sander -O -i sanmin_lig.in -o
sanmin_lig.1.out -c ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.1 -p
../raf_wt.prmtop -r sanmin_lig.1.restrt not running properly
If I look at sanmin_lig.1.out, I find the following error:
NTXO ( 0) must be 1.
(ntx0=0 is no longer supported)
I also was having some trouble with the binding scripts, until I followed
the solution posted here
(
http://amber.ch.ic.ac.uk/archive/200806/0088.html).
Has anyone had any luck running these scripts "out of the box?" I'm trying
to figure out if this is a configuration error on my part, or issues with
the mm_pbsa.pl scripts and modules.
Thanks,
Matt
Matthew Peterson
The MITRE Corporation
mpeterson.mitre.org
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Received on Wed Sep 17 2008 - 03:08:39 PDT
