[gmx-users] Typo in oplsaa.ff/aminoacids.rtp

[Thomas Schlesier]

Hi,
for GMX 4.0.7 and GMX 4.6.5 is a typo in the aminoacids.rtp file (but i 
would assume that it affects the whole 4.X.Y series).

[ ASPH ]
  [ atoms ]
...
    OD1    opls_269   -0.530     3
    OD2    opls_268   -0.440     4
    HD2    opls_270    0.450     4
...

The charges of OD1 and OD2 should be exchanged (from ffnonbonded.itp):

  opls_268   OH   8  15.99940    -0.530   ...
  opls_269   O_3 8   15.99940    -0.440   ...

For GLUH and the COOH terminal group everything is fine.

Greetings
Thomas