[AMBER] CPPTRAJ, mindset xyz components

From: Matthew Guberman-Pfeffer via AMBER <amber.ambermd.org>
Date: Thu, 9 Mar 2023 13:20:29 -0500

Dear AMBER Community,

Is there a way to print out with CPPTRAJ the x, y, and z components of the minimum displacement between two groups?

I know that the mindist option to nativecontacts will give the minimum distance, but I need the x, y, and z components used to compute that distance. If I need to add a print statement to the source code, can you please direct me to where I should do that?

Best,
Matthew


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Received on Thu Mar 09 2023 - 10:30:03 PST
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