Explanation of parameters for NBTABLE's tabulated external file?

From: Wasut Pornpatcharapong (wpornpat_at_mail.ucsd.edu)
Date: Wed Mar 22 2017 - 12:55:12 CDT


I have read the manual and would like to use a tabulated external file for nonbonded interactions. I have found parameters in a paper and would like to use them. According to the manual, each line should have a format of,

<table_spacing> <energy (kcal/mol)> <force (kcal/mol/A)>

My question here is is this tabulated force or energy for 1D or 3D since there seem to be only one entry for force and energy in each row? The potential usually come in the form of r_ij (3D) so I need a clear idea before proceeding with simulation to make sure that I tabulate the nonbonded interactions correctly for force calculation in x,y,z dimensions.

With kind regards,

-Wasut (Khun)

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