[gmx-developers] possible OPLS-aa implementation bug?

[Erik Lindahl]

Hi Alan,

I think you are right (in particular since it's inconsistent), but I  
need to check it in detail since there are a truckload of different  
parameter sources we have had to merge together for OPLS. In any  
case, it will be fixed in 3.3 if it needs to be.

Cheers,

Erik

On Sep 23, 2005, at 12:29 AM, Alan Chen wrote:

> I noticed in ffoplsaa.rtp (in the released 3.2.1 code) that for  
> Cysteine the assigned charges are
> from Jorgensen 2001 while the Methionine charges do not reflect the  
> 2001 revisions but still use
> the Jorgensen 1996 parameters.   Specifically opls_202 should be  
> -0.335 while types 209 and 210
> should be decreased by -0.05e.
>
> Hope this is useful to someone
>
> Cheers,
> Alan Chen
>
>
> [ MET ]
>  [ 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_136   -0.120     2
>    HB1    opls_140    0.060     2
>    HB2    opls_140    0.060     2
>     CG    opls_210    0.0975    3
>    HG1    opls_140    0.060     3
>    HG2    opls_140    0.060     3
>     SD    opls_202   -0.435     4
>     CE    opls_209    0.0375    5
>    HE1    opls_140    0.060     5
>    HE2    opls_140    0.060     5
>    HE3    opls_140    0.060     5
>      C    opls_235    0.500     6
>      O    opls_236   -0.500     6
>
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