AMBER Archive (2005)

Subject: Re: AMBER: Amber 8: questions about free energy perturbation

From: Angela Liu (angela_ambermail_at_yahoo.com)
Date: Mon Sep 12 2005 - 07:28:49 CDT


Dear Caoch,

After searching for the "call derfcfun(x, erfcc)"
lines, I found that there are many references to erfcc
and x that are modified by this function. This means
that many other variable assignments are also
affected. Wouldn't this mean that those lines need to
be motified as well? Is there a simple way to download
the required library file onto my computer?

Thank you!

Angela

> --- caoch_at_cherry.bio.titech.ac.jp wrote:
>
> > dear angela:
> >
> >
> > > 3) How can I get hold of the source code of
> > "gibbs" in
> > > Amber 7 or 6? I tried "make" in the
> > > $AMBERHOME/src/gibbs/ directory, but there were
> > > problems with the Ewald routine (RE erfcfun)
> that
> > > caused the "make" to fail. I wasn't sure how
> this
> > can
> > > be corrected.
> >

> > for some reasons it seems that some OS don't
> > contain erfcfun liberary. i have checked
> > the gibbs source codes. With my opinion derfcfun
> > shouldn't effect the caculation
> > accuracy.So just remove "call derfcfun" line and
> > compile the source codes.
> >
> > good luck
> > caoch
> > >
> > > Thank you very much for your time, suggestions,
> > and
> > > help!
> > >
> > > Best wishes,
> > > Angela Liu
> > >
> > >
> > >
> __________________________________________________
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> >
>
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> > --
> > caoch_at_cherry.bio.titech.ac.jp
> >
>
>
>
>
>
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