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

From: Angela Liu <angela_ambermail.yahoo.com>
Date: Mon, 12 Sep 2005 05:28:49 -0700 (PDT)

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.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
> > >
> > >
> > >
> __________________________________________________
> > > Do You Yahoo!?
> > > Tired of spam? Yahoo! Mail has the best spam
> > protection around
> > > http://www.rosswalker.co.uk/adsense_alternatives/
> > >
> >
>
-----------------------------------------------------------------------
> > > The AMBER Mail Reflector
> > > To post, send mail to amber.scripps.edu
> > > To unsubscribe, send "unsubscribe amber" to
> > majordomo.scripps.edu
> > >
> >
> > --
> > caoch.cherry.bio.titech.ac.jp
> >
>
>
>
>
>
> __________________________________
> Yahoo! Mail - PC Magazine Editors' Choice 2005
> http://www.rosswalker.co.uk/adsense_alternatives/
>
-----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to
> majordomo.scripps.edu
>



                
__________________________________
Yahoo! Mail - PC Magazine Editors' Choice 2005
http://www.rosswalker.co.uk/adsense_alternatives/
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon Sep 12 2005 - 13:53:00 PDT
Custom Search