On Fri, Aug 16, 2013, Ross Walker wrote:
> So I am proposing that we have code in rdparm that detects zero VDW radii,
> prints a warning message about it and then adjusts these radii in the code
> to 0.0000001.
I don't understand how/why this fixes any problem. First, you would have
to get to distances comparable to the radius for such a term to have any
effect. You would have already very much messed things up by that point.
Second, atoms like OH have a zero epsilon as well as a zero radius, so
just changing the radius would have no effect.
Note that Istvan's lmodprmtop hack directly changes the LJ A term from
zero to 1000. This has the advantage of not assuming any particular mixing
rules, i.e. it still works when NBFIX like changes have been used.
....dac
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Received on Fri Aug 16 2013 - 12:00:03 PDT
