From: Lin (lavizgal_at_yahoo.com.sg)
Date: Tue Jan 24 2006 - 08:14:15 CST
hi all,
i have problem generating the psf of biotin. it says
there are some missing parameters in the file, and it
asks me to parameterize the molecule.
Does anybody have the topology/parameter files of biotin?
Also, does anybody have experience in generating the
unbinding of biotin from avidin complex simulation?
Thank you very much!
Regards,
Lavina
CRYST1 80.150 80.150 85.280 90.00 90.00 90.00
> P 1 1
> ATOM 1 C1 BTN X 401 50.145 -1.395 42.903
> 1.00 46.67 1AVD
> ATOM 2 C10 BTN X 401 51.508 -1.294 42.213
> 1.00 4.00 1AVD
> ATOM 3 C9 BTN X 401 51.407 -0.358 40.959
> 1.00 21.78 1AVD
> ATOM 4 C8 BTN X 401 52.619 0.527 40.667
> 1.00 23.04 1AVD
> ATOM 5 C7 BTN X 401 52.393 1.684 39.649
> 1.00 45.96 1AVD
> ATOM 6 C2 BTN X 401 51.148 1.712 38.694
> 1.00 12.11 1AVD
> ATOM 7 C6 BTN X 401 50.132 2.153 36.321
> 1.00 11.45 1AVD
> ATOM 8 C4 BTN X 401 51.070 3.188 38.298
> 1.00 12.68 1AVD
> ATOM 9 C5 BTN X 401 50.454 3.488 36.950
> 1.00 41.53 1AVD
> ATOM 10 C3 BTN X 401 52.667 4.335 36.965
> 1.00 35.90 1AVD
> ATOM 11 O1 BTN X 401 49.691 -0.242 43.365
> 1.00 6.52 1AVD
> ATOM 12 O2 BTN X 401 49.424 -2.377 42.860
> 1.00 24.49 1AVD
> ATOM 13 O3 BTN X 401 53.731 4.889 36.649
> 1.00 20.37 1AVD
> ATOM 14 N1 BTN X 401 51.518 4.264 36.273
> 1.00 11.57 1AVD
> ATOM 15 N2 BTN X 401 52.465 3.638 38.102
> 1.00 20.86 1AVD
> ATOM 16 S1 BTN X 401 51.478 1.102 36.976
> 1.00 29.73 1AVD
> END
>
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This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:41:33 CST