Greetings from Kyiv! Very useful video. I really liked it. Will recommend it to my students as part of our "Structural bioinformatics" course :-) Thank you!
It's useful for local installation sir. But i am trying to install gromacs in centralised supercomputing facility at CDAC Pune, I can't install it in parallel version on CDAC. Can you help me with the installation on HPC (Parallel Installation) sir?
I have been struggling with the same issue and have attempted various methods to resolve it. The only viable solution in theory would be to use a virtual machine with GPU passthrough capabilities. This is due to the limitations I encountered when using the built-in Ubuntu VM. You would need to install Nvidia drivers on the VM (note that this is not feasible on the built-in Ubuntu VM) and then proceed to install the CUDA toolkit. Following this, you can attempt to compile CUDA. I have not personally tested this method yet, but I will provide an update if I am successful. In my opinion, the additional effort required to enable GPU support on Windows may not be justified. It might be more practical to either set up a Linux environment or offload the work to a cluster, especially since molecular dynamics simulations can become computationally intensive quite rapidly. I hope this information proves helpful to you.
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Greetings from Kyiv! Very useful video. I really liked it. Will recommend it to my students as part of our "Structural bioinformatics" course :-) Thank you!
Thank you it is excellent and most detail video on gromacs installation.
thank you that was very helpful
It's useful for local installation sir. But i am trying to install gromacs in centralised supercomputing facility at CDAC Pune, I can't install it in parallel version on CDAC. Can you help me with the installation on HPC (Parallel Installation) sir?
hi, can i compile gromacs with the gpu in windows ?
I have been struggling with the same issue and have attempted various methods to resolve it. The only viable solution in theory would be to use a virtual machine with GPU passthrough capabilities. This is due to the limitations I encountered when using the built-in Ubuntu VM. You would need to install Nvidia drivers on the VM (note that this is not feasible on the built-in Ubuntu VM) and then proceed to install the CUDA toolkit. Following this, you can attempt to compile CUDA. I have not personally tested this method yet, but I will provide an update if I am successful.
In my opinion, the additional effort required to enable GPU support on Windows may not be justified. It might be more practical to either set up a Linux environment or offload the work to a cluster, especially since molecular dynamics simulations can become computationally intensive quite rapidly. I hope this information proves helpful to you.