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RE: Electronic Structure Programs with QM/MM

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Electronic Structure Programs with QM/MM
Answer
10/18/12 8:07 PM
Are there any practitioners of QM/MM type calculations (especially MD).
I have a fixed size QM region and my goal is to make each QM call as short as possible. It's a strong scaling parallelization problem.
I found that QChem in its hybrid openMP/mpi version gives a very good timing, but it's a commercial software which is not installed on any clusters I have accounts at.
Does anyone else do QM/MM MD or encounter a similar problem? What QM package(s) do you use? Does anyone knows how to request to install QChem somewhere may be?
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RE: Electronic Structure Programs with QM/MM
Answer
10/19/12 2:01 PM as a reply to Nikolay Plotnikov.
Nikolay,

Unfortunately, QChem is not available on any XSEDE resources.

What system(s) are you interested in running on? Perhaps there is a MD code available there already.

Tom Maiden,
XSEDE User Services
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