VMD-L Mailing List

From: Lin (lavizgal_at_yahoo.com.sg)
Date: Thu Jan 19 2006 - 22:17:02 CST

hi all, i have problem generating the psf of biotin.
it gives me two errors,
1)problem with input file structure
2)it says there are some missing parameters in the file,
and it asks me to parameterize the molecule.

Does anybody have any idea what is the problem?

Thank you very much!

Regards,
Lavina

        
        
                
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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