AMBER Archive (2008)

Subject: Re: AMBER: Question about loading frcmod.ionsjc_tip3p in xleap

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 10 2008 - 23:42:28 CDT

On Thu, Jul 10, 2008, Thomas Cheatham III wrote:
>
> ...
> > (UNKNOWN ATOM TYPE: Li+)
> > (UNKNOWN ATOM TYPE: Na+)
> > (UNKNOWN ATOM TYPE: K+)
> > (UNKNOWN ATOM TYPE: Rb+)
> > (UNKNOWN ATOM TYPE: Cs+)
> > (UNKNOWN ATOM TYPE: F-)
> > (UNKNOWN ATOM TYPE: Cl-)
> > (UNKNOWN ATOM TYPE: Br-)
> > (UNKNOWN ATOM TYPE: I-)

I think you just need to have the appropriate lines in the addAtomTypes
lines in leaprc files. And I don't think the lack of such lines causes
any problems, but it is good to double-check that.

...dac

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