gromacs

Hi!

I want to use EMMIVox molecular dynamics based ensemble refinement to model into multiple cryoEM maps that my lab has generated. I am a collaborator of Max Bonomi (PI behind EMMIVox) but also want to be able to do this independently. We have pre-processed single-refinement models but need multiple GPUs to run the ensemble refinement. I am new to NSF ACCESS and also new to ensemble refinement/molecular dynamics in general. Specifically, I need help to:

• Allocate Resources (which is best/how much is needed)
• Software Installation (plumed dependencies and the software in the github link)
• Job running/management 

I am running this part of the project myself and have not staffed this project yet with a student; so a mentor would be working directly with me. I would like assistance to run this procedure through at least once so that I can reach independence and start training my students to implement it.

Thank you so much in advance for any help and considering whether the MATCH+ program would be suitable for this project. 

All the best,

Eric