[gmx-users] tabulated potentials

Sikandar Mashayak symashayak at gmail.com
Wed May 4 04:42:12 CEST 2011


I want to try out different potentials using tabulated potential method. I
am planning to specify sigma and epsilon such that C6 and C12 values will be
 1.0 and in table.xvg file 6th and 7th columns will contain actual potential
and force values, whereas columns 2-5 will be zero.

As per manual, all columns in table.xvg should contain meaningful nonzero
values, though they are not being used. Does that mean having zeros in
columns would give erroneous results?

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