Hi Amber users
I want to compute Infrared spectra for benzene, pyerene, anthracene, and coronene. Where the parameters can be found and what methodology was employed for the fit?
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 Mon Dec 14 2020 - 02:30:03 PST
