Running Locally (Compiled Version)

If you’ve built NextGenPB from source and added the executable to your system PATH, you can launch it directly from your terminal.

Here are a couple of examples:

🔹 Without a .pqr file:

mpirun -np 4 ngpb --prmfile options.prm

🔹 With a .pqr file:

mpirun -np 4 ngpb --prmfile options.prm --pqrfile 1CCM.pqr

You can adjust the number of processors to suit your system’s capabilities. Even on a laptop, running with -np 1 is perfectly valid.

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⬅️ Return to the Installation Guide if you haven’t installed the solver yet.

➡️ Go to input files to learn everything about .prm, .pot, .pqr, and other input formats.