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Running the first membrane simulation
These are based off running on DT1 or DT2. If running on MARCC see sample inputs from Dr. Klauda or others.
Once you've built the bilayer in CHARMM-GUI per Dr. Klauda's instructions you'll need to download that *tgz file a folder on DT1 or DT2, so you can start to run the simulation. You should uncompress the file with the tar -xvzf command and let Dr. Klauda (or an associated graduate student) know the path of this directory so I can have a quick check.
After approval of the setup, you will need to do is look at some files in the following directory on DT1:
/homes/jbklauda/sim-inputs/namd/npt-membrane on DT2: lustre/ewang125/npt-membrane The first-dyn.* files are good examples of setting up a set of membrane simulations that you should run in the namd subfolder that were made from CHARMM-GUI. This will run step6.1 to 6.6. Changes in first-dyn.csh: You will need to change the job-name to something relevant to you. The example on DT1 will run the simulations on 1 node (-N 1) with 8 cores (–ntasks=8). On DT2, the example runs on a single 20-core node. You may adjust this and the associated lines: <code commend> mpirun -np 8 </code> to run on more cores but for now let's start with this value. So for the example on DT1 you would also change -np 8 to a value you specify for ntasks. Copy these first-dyn.* files directly to your namd subfolder. Then all you need to do is type: <code commend>./first-dyn.scr </code> And the job should be queued…you can check with <code commend> squeue -u username </code>