I would like to run a Molecular Dynamics (MD) simulation using GROMACS in a high-performance computing server. Is there any freely available one out there?
If yes, please do not fail to make suggestions.
If no, what does it take to have access to one?
I don't know of any cluster that has GROMACS (I'm not a MM person). But, it should be straight-forward to download the code from https://manual.gromacs.org/documentation/2021/download.html and compile it on a cluster. Now, if you don't have access to a cluster, your university may have one for use, so check there first? If not, then it gets more complicated. I believe some cloud services provide some free time and those work just like a regular HPC system, so you can look around for those. There is always the path of building your own if you have access to a bunch of computers in your lab :P
As Pedro Bello-Maldonado said, please enquire in your university about any available HPC facility on the campus.
Or please look for any available HPC facilities in universities within your country. It will be easy to gain access to the HPC if it's within the country.
Or Try CDAC-BRAF. https://www.cdac.in/index.aspx?id=hpc_sa_braf_access.
For users outside India, your university must have an MoU with them. Or you can contact them directly regarding this.
And lastly, there are commercial services like AWS and Google cloud. But it will be costly. You can consider it if you need to simulate only a few compounds.
Pedro Bello-Maldonado and Santhosh Kumar Nagarajan , thank you so much for your time and consideration to answer my question. It is unfortunate that we do not have any HPC in my institution currently but I believe the facility may have future plans to have one established but may be faced with some limitations
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