[gmx-users] TYR residue in OPLS-AA

[David van der Spoel]

Adam Mazur wrote:
> 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.
> 
Thanks for pointing that out. As long as one is using PME there is no 
difference, but when using cut-offs there might be an issue.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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