Problem of adbf QM/MM
ningz... at gmail.com
ningz... at gmail.com
Fri Dec 8 15:08:35 UTC 2017
Dear all,
I am using your adbf QM/MM scheme to do some calculations in aqueous
solution. But I have some problems. Here I want set the two organic
molecules as core
QM region. One organic molecule has many atoms. So I hope water
solvents near the such big organic molecule are not included in dynamic QM
and buffer region? I use ADAPTIVE_EXCLUDE_MOLECULES keyword, but it can not
work. How can I do?
Best regards,
Zhi
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