Electronic Structure Programs with QM/MM Shawn Brown https://conferences.xsede.org/c/message_boards/find_message?p_l_id=&messageId=406218 2012-10-24T13:31:02Z 2012-10-24T13:31:02Z

There are several other scalable QC codes that are currently available on XSEDE resources, depending on what type of computation you are doing. Both NWChem and GAMESS have parallel algorithms for a wide array of QC computation types and can produce very good shared and distributed memory performance on such architectures. If you are insistent on using Q-Chem (and for full disclosure, I used to work for Q-Chem), I highly recommend that you contact the company directly and signify your intent. They are quite reasonable to work with and can assist you in getting the software available to you.

Shawn Brown 2012-10-24T13:31:02Z Tom Maiden https://conferences.xsede.org/c/message_boards/find_message?p_l_id=&messageId=404903 2012-10-19T14:01:45Z 2012-10-19T14:01:45Z

Nikolay,<br /><br />Unfortunately, QChem is not available on any XSEDE resources.<br /><br />What system(s) are you interested in running on? Perhaps there is a MD code available there already.<br /><br />Tom Maiden,<br />XSEDE User Services

Tom Maiden 2012-10-19T14:01:45Z 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