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 - 05:40:34 CDT

Dear Caoch,

Thanks very much for your advice and help!

Best wishes,
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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>
> --
> caoch_at_cherry.bio.titech.ac.jp
>

                
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