On Fri, Aug 16, 2013, Jason Swails wrote:
>
> > 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.
>
> As an aside, should lmodprmtop functionality be incorporated into parmed
> and/or cpptraj if it does simple things? (I'm not sure what else it
> does...)
Yes, it should. It does nothing else, being a one-line sed script. Better
to merge it with parmed and document it there.
...thx...dac
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Received on Fri Aug 16 2013 - 13:00:02 PDT
