Electronic Structure Programs with QM/MM Nikolay Plotnikov https://conferences.xsede.org/c/message_boards/find_message?p_l_id=&messageId=404794 2012-10-18T20:07:55Z 2012-10-18T20:07:55Z

Are there any practitioners of QM/MM type calculations (especially MD). <br />I have a fixed size QM region and my goal is to make each QM call as short as possible. It&#039;s a strong scaling parallelization problem.<br />I found that QChem in its hybrid openMP/mpi version gives a very good timing, but it&#039;s a commercial software which is not installed on any clusters I have accounts at.<br />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?

Nikolay Plotnikov 2012-10-18T20:07:55Z