Amber Users
I have an error with using noe restraints with Amber 8.0. When i construct
the constraint file, all looks fine, and when i run the file in a dynamics
run, the runs proceeds to completion. But when i check the output file, the
noe violations are have the incorrect atom names. This problem only occurs
in Amber 8.0 (which is the version i am currently running, and is also
available on our local super computer). When i perform the runs in Amber
7.0, i had no problems, and i also tried to use the file i generated in
Amber 7.0, and i get the same result.
Have any changes been made to how constraint file are generated or read
since Amber 7?
I have included with this the:
map file - map.AMBER3
the pdb file - b2.pdb
7 column constraint file (before i ran it through makeDIST_RST) - DIST4
output file: md5.out
restraint file - RST2 (Amber *) and RST2_old (Amber 7)
Thanks in advance.
Andrew Box
La Trobe University
Melbourne, Australia.
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- application/octet-stream attachment: DIST4
- application/octet-stream attachment: md5.out
- application/octet-stream attachment: RST2_old
- application/octet-stream attachment: RST2
- application/vnd.palm attachment: b2.pdb
Received on Wed Jul 19 2006 - 06:07:09 PDT
