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:
http://pubs.acs.org/doi/abs/10.1021/cm500365c
Just checking to make sure I’m interpreting this correctly, since I am very interested in using this force field.
Thanks,
Jacob
----------------------------------------
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
