[gmx-users] the FF parameter sets

[David van der Spoel]

Chih-Ying Lin wrote:
> Hi
> I think that I did not described my question clearly.
> 
> #define   ga_24   120      505
> ; H - N -  CH3. H, HC-6-ring, H-NT-CHn  90
> 
> three atoms A, B, C form an angle.
> A-B-C
> 
> what does this line mean?
> H - N -  CH3. H, HC-6-ring, H-NT-CHn  90

This is a comment line to the previous one.
The angle is between the three atoms mentioned. I'm not sure what 90 
means, but most likely it is an index in another array in the gROMOS96 
files (not part of gromacs) that is converted to 120 (angle) and 505 
(force constant).

> 
> does it mean   ?
> =>H - N -  CH3
>     H - N - H,
>     H - N - (HC-6-ring)
>     H - N - CHn 90
> (HC-6-ring) - NT -CHn
> CH3 - NT - CHn 90
> I confuse with the comma ","  and " - "
> 
> what does the number " 90 " mean?
> 
> 
> Thank you
> Lin
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se