[gmx-users] Coupled Gromacs+CP2K QM/MM user survey

[SINDT Julien]

Dear Gromacs users,

My name is Julien Sindt and I am a member of the BioExcel Centre of Excellence. We aim to provide support to academic and industrial researchers in the use of high-performance computing (HPC) and high-throughput computing (HTC) in biomolecular research (if you're interested, please check out bioexcel.eu<http://bioexcel.eu/>). One of the projects we are working on is coupling Gromacs with the quantum chemistry package CP2K to enable QM/MM simulation of biomolecular systems -- we are working in close collaboration with the developers of Gromacs to create this feature and hope that it will be available soon.

We will support users of coupled Gromacs+CP2K on this mailing list and on the BioExcel QM/MM support forum at https://ask.bioexcel.eu/c/qmmm-biosim/. We've developed a survey to get a better idea of the interests and needs of the biomolecular simulation community with regards to QM/MM to help shape the user support and training that we provide, and very much welcome input from Gromacs users. If you would like a say in this, please contribute by filling out the survey here: https://bioexcel.eu/bioexcel-qm-mm-survey/  (deadline April 5th). The overall insights from the survey will be shared publicly later in the year.

If you have any further questions, please feel free to contact me, either on this mailing list or by emailing J.Sindt at epcc.ed.ac.uk<mailto:J.Sindt at epcc.ed.ac.uk>.

Regards,
Julien

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Dr Julien Sindt
HPC Applications Consultant, EPCC
2.20 The Bayes Centre
47 Potterrow
Edinburgh, EH8 9BT

Email: J.Sindt at epcc.ed.ac.uk<mailto:J.Sindt at epcc.ed.ac.uk>
The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.