On Thu, Jul 27, 2017, Hannes Konegger wrote:
>
> As a novice to the AMBER software I ran into a problem regarding the
> manual parameterization of the TIP4P/2005 water model by Abascal and Vega.
>
> But where can I incorporate the changes of the LJ interaction parameters
> ε (set from 81.9 to 93.2) and σ (set from 3.16435 to 3.1589), which are
> stated in the publication in TABLE I? I have not been successful in
> finding the numerical values in either one of the files?
The LJ parameters for the oxygen atom (type OW) are in the frcmod.tip4pew
file, in the "NONBON" section. Details on the representation of LJ parameters
are given here:
ambermd.org/Questions/vdwequation.pdf
...good luck...dac
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Received on Sat Jul 29 2017 - 06:30:02 PDT
