Hi JiYuan,
> Whether add fragment with Methyl terminating groups is a necessory procedure in create *_sidechain.bcl?If not add the fragment,could the *_sidechain.bcl be generate the accurate results?
(I thought I had answered this question; if I have duplicated it, my apologies.)
Yes, the methyl groups are necessary. Without them, your cluster will have several dangling bonds.
Regards,
Ben
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Received on Tue Nov 22 2011 - 20:30:03 PST
