[gmx-users] the FF parameter sets
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 12 08:44:24 CEST 2008
Chih-Ying Lin wrote:
> 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.
> 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
> 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
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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.
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