[gmx-users] TYR residue in OPLS-AA

[Adam Mazur]

Dear All!

I have noticed an error in TYR residue in OPLS-AA, Gromacs 3.3.1
Have a look at ffoplsaanr.rtp:
CG of TYR should be in the same charge group as CB,HB1 and HB2.

[ TYR ]
 [ atoms ]
     N    opls_238   -0.500     1
     H    opls_241    0.300     1
    CA    opls_224B   0.140     1
    HA    opls_140    0.060     1
    CB    opls_149   -0.005     2
   HB1    opls_140    0.060     2
   HB2    opls_140    0.060     2
    CG    opls_145   -0.115     3 <---
   CD1    opls_145   -0.115     4
   HD1    opls_146    0.115     4
....

Maybe,  it's not of great importance, but it would be nice to have a correct 
version.

Sincerely Yours,
Adam Mazur
Technical University of Lodz, Poland