[AMBER] Calculating electrostatic potential in cpptraj

From: Covington, Cody Lance <cody.l.covington.Vanderbilt.Edu>
Date: Fri, 15 Aug 2014 20:21:41 +0000

Hello all

Is there a way to calculate the electrostatic potential at a given atom position or point in space in cpptraj? Or any other analysis program?

I can calculate it using my own programs, but I want to use PME to get long range electrostatics that would go beyond where periodic boundary conditions end. This might seem silly, but I have a surfactant system that has a high ionic strength.

I have also tried to use
image xoffset 0 yoffset 0 zoffset 0
image xoffset 0 yoffset 0 zoffset 1
... etc
To make the system more like and 'infinite' one, but this is quite cumbersome.

Thanks in advance
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Received on Fri Aug 15 2014 - 13:30:05 PDT
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