howto:namd
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howto:namd [2018/09/13 15:34] kgovender |
howto:namd [2024/08/12 13:28] (current) alopis |
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| Run **qnamd_2.11** in order to generate a PBS script and submit a job to the cluster. | Run **qnamd_2.11** in order to generate a PBS script and submit a job to the cluster. | ||
| Examples of the script are provided below: | Examples of the script are provided below: | ||
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| + | **Note**, please first include this **module load** - even better if your add this line to your .bashrc, then the Easy Scripts should be visible and available: | ||
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| + | module load chpc/ | ||
| Examples of input required for these scripts are provided below. | Examples of input required for these scripts are provided below. | ||
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| - | | + | ====== NAMD on GPU ====== |
| ** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// ** | ** //Please note that you need to first be added to the gpu_1 queue before you can submit jobs to the GPU cluster// ** | ||
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