Re: [AMBER] AmberTools 13 igb=8 CalcError: $AMBERHOME/bin/mmpbsa_py_energy failed with prmtop complex.top!

From: <psu4.uic.edu>
Date: Fri, 7 Jun 2013 19:14:13 -0500

Hi Jason,

   After re-compile and re-install it, igb ==8 works perfectly fine.
 Thanks!

  Cheers,
  Henry

On Wed, Jun 5, 2013 at 1:26 PM, Jason Swails <jason.swails.gmail.com> wrote:

> On Wed, Jun 5, 2013 at 2:03 PM, <psu4.uic.edu> wrote:
>
> > Dear Hai and Jason,
> >
> > Thanks for the prompt reply. After applying the latest bug fix,
> >
> > login1$ $AMBERHOME/update_amber --update
> >
> > login1$ $AMBERHOME/update_amber --version
> >
>
> You need to reinstall after doing this. Typically you can just let
> configure update your source code for you.
>
> All update_amber does is patch the source code with the latest updates.
> You need to compile in order to have the changes take effect.
>
> For Python programs, which are technically interpreted and not compiled,
> the source code inside the AmberTools/src directory is processed with the
> interpreter found at configure time and then copied into the bin directory,
> so there is still a necessary 'installation' step that you must do any time
> the source code is changed.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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> AMBER.ambermd.org
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>
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Received on Fri Jun 07 2013 - 17:30:02 PDT
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