Warning "not saved" on quitting xleap after having run
saveamberparm ...
is typical behavior of xleap (I have run this command again with the
sustiva-antechamber tutorial). Please disregard my question below.
francesco
--- Francesco Pietra <chiendarret.yahoo.com> wrote:
> Date: Tue, 3 Jul 2007 10:55:11 -0700 (PDT)
> From: Francesco Pietra <chiendarret.yahoo.com>
> Subject: antechamber save prmtop inpcrd
> To: Amber <amber.scripps.edu>
>
> I run the antechamber-sustiva tutorial successfully with amber9.
>
> Then I applied the same procedure to a novel 98-atoms natural product, the
> pdb
> of which consists of two fragments, following a procedure for calculating
> RESP
> charges via HH/6-31G* (procedure carried out in the past).
>
> Antechamber has encountered only one angle missing from parameters, which was
> recalculated by divcon. I have identified on xleap which atoms are involved.
>
> I was actually interested to place the molecule in equilibrated water, so
> that
> I continued as in the tutorial, and the ensemble solute/water looked like
> fine
> (first I tried a 30A box, which added too much water; 10A was OK).
>
> When I saved to get the prmtop and inpcrd files, Files -> Quit of xleap
> warned
> "unsaved". I tried again with the same result, then I quit notwithstanding.
> Actually these two requested file exist, 804585 bytes for prmtop and 186198
> bytes for inpcrd.
>
> Is that warning a sign of a mistake?
>
> Thanks
>
> francesco pietra
>
>
>
>
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Received on Sun Jul 08 2007 - 06:07:03 PDT
