AMBER Archive (2007)

Subject: Re: AMBER: Problem with leaprc

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sat Jun 30 2007 - 11:23:59 CDT


Resent, as gnome mail treats such extensions as "diff" or "log" not as a true
attachment. To avoid possible distortions of characters, I have deleted the
extension diff from the (hopefully) attached file.
_______________

Thanks. When correctly run

$ make test.serial

does indeed generate a TEST_FAILURES.diff, related to amoeba, QM-MD, and
antechamber. The latter module will be my horse.

I tried to understand the failures displayed. Cryptic for me at this stage.
Therefore, I regret to have to ask for help again. Though, I understand, I am
on the right road.

Thanks
francesco
--- "David A. Case" <case_at_scripps.edu> wrote:

> On Sat, Jun 30, 2007, yen li wrote:
>
> > I have downloaded the new parameters tar from AMBER website. In the new
> > frcmod.ff03 file, there are two sets for the same dihedral "CT-CT-N -C or
> C
> > -N -CT-CT" that too CT-CT-N -C with force constant 0 (effectively not being
> > there at all).
> >
> > Is there any particular reason for so?
>
> This is to make sure that the non-zero value in parm99.dat for this torsion
> is not used.
>
> ...dac
>
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