AMBER Archive (2008)

Subject: AMBER: nonbonded parameters for titanium

From: saurabh agrawal (imsam100_at_yahoo.co.in)
Date: Mon Nov 24 2008 - 10:57:56 CST

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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