[gmx-users] error in OPLS-AA dihedral parameters

[Erik Lindahl]

Hi Malcolm,

I'll try to check this - one problem with Bill Jorgensen's files is 
that they are a bit outdated; for instance, they don't contain any of 
the OPLS-AA/L modifications from 2002.

(I'm pretty sure Schrodinger uses OPLS-AA/L).

Forgive me if I haven't followed the previous discussion - but could 
you cc me exactly why you think the first parameter is incorrect? (Then 
I'll just remove it)

Cheers,

Erik

>
> A copy of the file "OPLS All-Atom Parameters for Organic Molecules,
> Ions, & Nucleic Acids  5/01", provided by Bill Jorgensen, has the
> following entries:
>
> [     V1        V2        V3        V4  (kJ/mol)              ]
>
> 215   0.0       2.03      0.0       0.0        ??-CA-N2-H
> aniline-like
> 215   0.0       2.03      0.0       0.0        N?-CA-N2-H
> aniline-like
> 215   0.0       2.03      0.0       0.0        CB-CA-N2-H
> aniline-like
>
> so the correct solution would appear to be to delete the erroneous line
> and let the torsion pick up the wildcard parameter in ffoplsaabon.itp:
>
>   H      N2     CA     X       3      8.49920   0.00000  -8.49920
> 0.00000   0.00000   0.00000 ; aniline-like
>
> cheers,
>
> Malcolm
> --
> Malcolm Gillies <Malcolm.B.Gillies at anu.edu.au>
> Postdoctoral Fellow, Computational Proteomics and Therapy Design Group,
> John Curtin School of Medical Research, Australian National University
>
>
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