amber-developers: Strange difference in parm94.dat between Amber 8 and 9

From: Mark Williamson <Mark.Williamson.imperial.ac.uk>
Date: Thu, 12 Apr 2007 13:47:24 +0100

Dear All,

Why is there this difference between the parm94.dat with amber8 and the
"same" one distributed with amber9? Can anyone confirm this? I've had a
quick scan through the bugfixes, but I cannot seem to find anything that
refers this change.

(both trees in this directory are fresh out of their distributed tar.gz s)

[mjw99.mjw amber_diff]$ diff amber8/dat/leap/parm/parm94.dat
amber9/dat/leap/parm/parm94.dat
434,436c434,436
< CK-CB-N*-CT 1.0 180. 2.
< CM-C -N*-CT 1.0 180. 2. dac guess,
9/94
< CM-C -CM-CT 1.1 180. 2.

---
 > CB-CK-N*-CT         1.0          180.          2.
 > C -CM-N*-CT         1.0          180.          2.           dac 
guess, 9/94
 > C -CM-CM-CT         1.1          180.          2.
438,441c438,441
< NA-CV-CC-CT         1.1          180.          2.
< NB-CW-CC-CT         1.1          180.          2.
< NA-CW-CC-CT         1.1          180.          2.
< CW-CB-C*-CT         1.1          180.          2.
---
 > CT-CV-CC-NA         1.1          180.          2.
 > CT-CW-CC-NB         1.1          180.          2.
 > CT-CW-CC-NA         1.1          180.          2.
 > CB-CT-C*-CW         1.1          180.          2.
444,446c444,446
< NC-CM-CA-N2         1.1          180.          2.           dac guess, 
9/94
< CB-NC-CA-N2         1.1          180.          2.           dac, 10/94
< NA-NC-CA-N2         1.1          180.          2.           dac, 10/94
---
 > CM-N2-CA-NC         1.1          180.          2.           dac 
guess, 9/94
 > CB-N2-CA-NC         1.1          180.          2.           dac, 10/94
 > N2-NA-CA-NC         1.1          180.          2.           dac, 10/94
The first block seems have the first two atom types in the dihedral term 
swapped, the second block seemed to be reversed completely and then the 
two middle atom types swapped.
regards,
Mark Williamson

Received on Sun Apr 15 2007 - 06:07:19 PDT