Dear Amber Users,
I am trying to simulate a titanocene molecule given below. It contains an explicitly non-bonded Ti atom. I have created input file for this system using antechamber. But during minimization Ti atom moves between Cl atoms. Would it be due to inaccurate Non-bonded parameters or incorrect selection of force-field (GAFF) for this system?
I tried QM/MM also but is says that parameters for Ti are not present in AM1. Is there any other way to simulate such kind of systems.
ATOM 1 TI1 MOL 1 -2.579 -1.662 -0.015 1.00 0.00 TI
ATOM 2 CL2 MOL 1 -4.318 -0.481 1.102 1.00 0.00 CL
ATOM 3 CL3 MOL 1 -3.471 -3.790 0.553 1.00 0.00 CL
ATOM 4 C4 MOL 1 -1.496 -1.901 2.086 1.00 0.00 C
ATOM 5 C5 MOL 1 -1.378 -0.531 1.725 1.00 0.00 C
ATOM 6 C6 MOL 1 -0.604 -0.446 0.535 1.00 0.00 C
ATOM 7 C7 MOL 1 -0.158 -1.774 0.199 1.00 0.00 C
ATOM 8 C8 MOL 1 -0.724 -2.663 1.151 1.00 0.00 C
ATOM 9 H9 MOL 1 -1.844 0.298 2.224 1.00 0.00 H
ATOM 10 H10 MOL 1 -0.325 0.466 0.036 1.00 0.00 H
ATOM 11 H11 MOL 1 -0.613 -3.735 1.154 1.00 0.00 H
ATOM 12 H12 MOL 1 -2.080 -2.300 2.900 1.00 0.00 H
ATOM 13 C13 MOL 1 -1.913 -0.804 -2.128 1.00 0.00 C
ATOM 14 C14 MOL 1 -3.187 -0.226 -1.884 1.00 0.00 C
ATOM 15 C15 MOL 1 -4.144 -1.301 -1.856 1.00 0.00 C
ATOM 16 C16 MOL 1 -3.465 -2.514 -2.110 1.00 0.00 C
ATOM 17 C17 MOL 1 -2.071 -2.226 -2.226 1.00 0.00 C
ATOM 18 H18 MOL 1 -5.195 -1.195 -1.646 1.00 0.00 H
ATOM 19 H19 MOL 1 -3.909 -3.493 -2.126 1.00 0.00 H
ATOM 20 H20 MOL 1 -1.297 -2.943 -2.444 1.00 0.00 H
ATOM 21 H21 MOL 1 -0.995 -0.253 -2.231 1.00 0.00 H
ATOM 22 H22 MOL 1 -3.428 0.836 -1.820 1.00 0.00 H
ATOM 23 H25 MOL 1 0.587 -2.034 -0.553 1.00 0.00 H
END
Thanks in advance,
regards,
Saurabh Agrawal,
PhD Student,
UCD, Dublin,
Ireland.
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Received on Fri Dec 05 2008 - 16:34:53 PST
