[MMTK] Wrong charges for some residues

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 19 Sep 2000 18:19:21 +0200


This is a multi-part message in MIME format.
--++----------20000919181914-130794403----------++
Content-Type: text/plain; charset=us-ascii
Content-Transfer-Encoding: 7bit

As Warren DeLano pointed out to me, some of the charges in the MMTK
database files for amino acid residues are wrong. The residues
concerned are the N-terminal versions of THR, ARG, HIP, and LYS.

The wrong data comes from an early version of the Amber topology files
from which the MMTK database files were generated. The files were
fixed in the course of time, but no announcement of the problem or its
solution was made (except possibly to users of the Amber program), and
therefore I was not aware of it. For a more detailed explanation see

      http://www.amber.ucsf.edu/amber/bugfixes41.html

in particular bugfix.76 and bugfix.91.

MMTK Release 2.1.3, which I have just copied to

      ftp://dirac.cnrs-orleans.fr/pub/MMTK/

has the correct values. If you do not want to upgrade to this version,
you can simply replace the four modified files. A compressed tar file
containing all of them is attached to this mail.

Konrad.
-- 
-------------------------------------------------------------------------------
Konrad Hinsen                            | E-Mail: hinsen@cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24
Rue Charles Sadron                       | Fax:  +33-2.38.63.15.17
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais
-------------------------------------------------------------------------------
--++----------20000919181914-130794403----------++
Content-Type: application/x-gunzip; name="parameter_fix.tar.gz"
Content-Transfer-Encoding: base64

H4sIAEuQxzkAA+2Yz2+bMBTHc85fwS2t1KZ+zz+ASjtsnbRIW9NLb1OFyIoKWkJQSA/ttP99BhPA
YIq0Vpmq+Xtpw7P97Gfy+Tq+vr79evE53IerMI8uvuy2j1l+sY930TZN0ihI95PXiwAhgrEJkXKF
/lcKgLoT4oIABsBQyPaCu+7EIW+Qe1SP+T7cOc4kTtI8SofbjcXfqfLkPvoRh0nqfHDK3T+Zyd0P
6sez02kWZXv5sWlQPZAvh4yutul9LmPfP8l/TqrQ/CoI11kcnjn1QPLRKtqHp2fO3TR/2qy2a9lp
dhvvZtNws4p2gWy1eyiy/DoMsgjopUPm4FPWHmgRPISbTRhgAEWYCHRN4TLIiDGGauSiKzlzmnzl
pMucxBvoiE3OQ7+bS+eczLmL2Dy7KpoJEFQfpShB2ZpQpHp1qgRlFDnXlnzTrElGhfzytGeNTZWa
h2Aq3VU1AVkYDq3my7KxB+0FNMUgpBjl9zQNN8X+zGo8zKblsME6SX+W78Bym0atIe6m//r1thrR
tYn/8ouYvB3+R/nPBRz4j4zzgv+MMMv/Y8jAf7n7R+P/x91Dn/9Nn2Ugu1RM9ITfgWkRA0U/xnyj
RyjMU+LrM7mP1gqDxKfcbADI0JQNXsqGpmwLla0K8q5ZraI6hih6WEfiUQOUz8vmBnOpVlwO1V7x
c8V9Dz3oOpcgQEnHulwEZvAnNTjVBpeblOXJepsqGxTc7DjynOf1K4pD+6eKRk1FU28FtN6KzolB
Fa2fqrV5uvNRwjvtDysic8p97BmrytBY4oGY784RjfxfP+VvR/9x/jMXD/x3mVue/+XXz/L/GDLw
X+7+0fj/7Sl/6fyvEAhdpFT4LiAoiDdCrmXFPtmalgfnIWR2mdEmczf2XMco9XCYXILSYS/oBGvE
FusizDNkBHPGilbVzyVwYYDACNhnZae6zWhoGk23OkCjmejp2+5AwAPDumizLg3MxBdi2Na17Jo1
yjOl2dXB66O8LECDcgW/dwfyv5SR/3GSy1UWFpCtH/NX+8AY/ymtz/+CEukF4AoEy/9jyMD/OMmO
xv9Fno3f/7iEDVzSMNNhujozUhgkLzKfm286uAdGeFWnzeKy0gxLhRLBeP9ippx+z76qXzXAKO1A
D7l4AcjURxh0jd7JXKVSkwdurIjyFE9jaeOj3QulzmI0l+yUfNmeeJHfpf64W9RmxTzt0kln0v+C
ZysrKysrKysrKysrKysrK6tX6w94I3qMACgAAA==
--++----------20000919181914-130794403----------++--