[AMBER] CPPTRAJ and data from PQR files

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Wed, 18 Aug 2021 13:27:23 -0400

Dear Amber Community,

I need to generate a four column file for an analysis script where the columns are x_coord, y_coord, z_coord, and charge. Right now, I’m writing pqr files with cpptraj and collecting the needed information in a second step with a bash script. I’m wondering if there is a more efficient way to do this, either within cpptraj or otherwise?

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Received on Wed Aug 18 2021 - 10:30:02 PDT
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