Dear friends,
I am a new user of AMBER. Now I have met some problems of creating my own
molecules using XLEAP. I want to create the molecular [Th-9H2O]4+, but it is
impossible for me to bond Th4+ ion with 9 water O ions because of the
hybridization problem. Anyone would help me out? How should I define a new
hybridization of a new element like Th? During the MD calculation, if I do
not bond the Th4+ ion with 9 waters but constraint [Th-9H2O]4+, is there any
bad influence on the calculated result?
In addition, I can not find the van der waals parameters for Th element.
Would you please give me some advises or suggestions?
Your responses will be greatly appreciated. Many thanks in advance.
Yours Sincerely,
Tianxiao Yang
email: txyang_at_lyman.q.t.u-tokyo.ac.jp
Department of Quantum Engineering and Systems Science
School of Engineering, The University of Tokyo, Japan
Received on Thu Mar 22 2001 - 04:54:18 PST
