>
> Hi Amber users
>
> I want to compute Infrared Res spectra of parameters for benzene, pyerene, anthracene, and coronene.
> I used gaussian to employ the amber parameters for atom types CA and HA.
> My question is with respect to these parameters how they are obtained and do they include for anharmonic effects, any reference will be very helpful ?
> Also, how come a central carbon will have the same type as a peripheral carbon? when going from benzene to coronene for example through pyerene, anthracene and naphthalene?
>
> Thanks in advance
> Best Regards
> Boutheina
>
>
> C-CA--0.130430 0.00000000 1.40644300 0.00000000
> C-CA--0.130430 1.21801600 0.70322200 0.00000000
> C-CA--0.130430 1.21801600 -0.70322200 0.00000000
> C-CA--0.130430 0.00000000 -1.40644300 0.00000000
> C-CA--0.130430 -1.21801600 -0.70322200 0.00000000
> C-CA--0.130430 -1.21801600 0.70322200 0.00000000
> H-HA-0.130430 0.00000000 2.48712300 0.00000000
> H-HA-0.130430 2.15391200 1.24356200 0.00000000
> H-HA-0.130430 2.15391200 -1.24356200 0.00000000
> H-HA-0.130430 0.00000000 -2.48712300 0.00000000
> H-HA-0.130430 -2.15391200 -1.24356200 0.00000000
> H-HA-0.130430 -2.15391200 1.24356200 0.00000000
>
> 1 2 1.5 6 1.5 7 1.0
> 2 3 1.5 8 1.0
> 3 4 1.5 9 1.0
> 4 5 1.5 10 1.0
> 5 6 1.5 11 1.0
> 6 12 1.0
> 7
> 8
> 9
> 10
> 11
> 12
>
> VDW CA 1.9080 0.0860000
> VDW HA 1.4590 0.0150000
> HrmStr1 CA CA 469.000 1.4000
> HrmStr1 CA HA 367.000 1.0800
> HrmBnd1 CA CA CA 63.000 120.00
> HrmBnd1 CA CA HA 35.000 120.00
> AmbTrs CA CA CA CA 0 180 0 0 0.0000 14.5000 0.0000 0.0000 4.0
> AmbTrs CA CA CA HA 0 180 0 0 0.0000 14.5000 0.0000 0.0000 4.0
> AmbTrs HA CA CA HA 0 180 0 0 0.0000 14.5000 0.0000 0.0000 4.0
> ImpTrs CA CA CA HA 1.1 180.0 2.0
>
>
>
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Received on Sun Dec 13 2020 - 06:00:04 PST
