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Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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running separate qm calculations #50

Open scinikhil opened 1 month ago

scinikhil commented 1 month ago

Hi, I wanted to paramterise a molecule of 64 atoms, i wanted to use gaussian for QM calculations, is it possible to get the input files from pltype2 and i can run gaussian separetly on cluster, then add the output from the gaussian to polypep for the further calculations? At the moment where the poltype2 installed not having gaussian installed as well as enoigh compuational cores.

leucinw commented 1 month ago

It is probably easier to install Poltype on the computer that has Gaussian.

scinikhil commented 1 month ago

Thanks for the response.

scinikhil commented 1 month ago

Hi, I have a follow-up question. I installed it on a computer, and it is running fine. However, the Gaussian calculations are taking time. Our cluster, which runs Gaussian faster, uses SLURM scripts. Is it possible to automate the submission of Gaussian jobs to the cluster for each calculation? Alternatively, if I edit the Poltype.py code and run the gaussian calculations separately on the cluster, feeding it as input to the script, would that work? What would you suggest?

pren commented 1 month ago

It is possible. If you “restart” poltype with all the Gaussian files in the right folder, Poltype will detect/skip them and continue.

From: Nikhil Maroli @.> Date: Tuesday, August 6, 2024 at 12:23 AM To: TinkerTools/poltype2 @.> Cc: Subscribed @.***> Subject: Re: [TinkerTools/poltype2] running separate qm calculations (Issue #50)

Hi, I have a follow-up question. I installed it on a computer, and it is running fine. However, the Gaussian calculations are taking time. Our cluster, which runs Gaussian faster, uses SLURM scripts. Is it possible to automate the submission of Gaussian jobs to the cluster for each calculation? Alternatively, if I edit the Poltype.py code and run the gaussian calculations separately on the cluster, feeding it as input to the script, would that work? What would you suggest?

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