[AMBER] LJ parameters in frcmod files

From: Jacob Monroe <jimonroe.umail.ucsb.edu>
Date: Thu, 12 Jan 2017 18:34:37 +0000

Hi all,

To clarify, the default behavior of leap in reading frcmod files or .dat parameter files is to read the information in the NONB section as the vdW radius (sigma*(2^(1/6))/2) and the energy well depth, correct?

In the force field parameters provided in tutorial 27, "Material Systems Modeling Tutorial”, the interface_v1_5.dat file contains entries in the non-bonded terms that appear to simply be one half of the LJ sigma rather than the vdW radius. This is based on comparison with the paper here:


Just checking to make sure I’m interpreting this correctly, since I am very interested in using this force field.


Jacob I Monroe
PhD Candidate
Department of Chemical Engineering
University of California - Santa Barbara

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Received on Thu Jan 12 2017 - 11:00:02 PST
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