[gmx-users] g_mmpbsa

Leandro Bortot leandro.obt at gmail.com
Wed Aug 5 00:16:45 CEST 2015

Hi again,

     Have you exported the environment variables which tell g_mmpbsa where
the necessary GROMACS and APBS files are? This is not necessary for me
because I linked everything while compiling, but it must be necessary when
using the pre-compiled binaries

export APBS=path-to-executable
export GMXLIB=path-to/share/gromacs/top

     If this doesn't work I can only recommend you to compile from the
source code.

Best regards,

On Tue, Aug 4, 2015 at 5:37 PM, elham tazikeh <elham.tazikeh at gmail.com>

> Dear Leandro
> i really appriciate for your help
> i used of *Pre-compiled binary*
> <
> http://rashmikumari.github.io/g_mmpbsa/Download-and-Installation.html#binary
> >
> for
> my work and also i did them without -*pdie*, but i saw that error again.
> should i change the number of -*pdie*  or not? i saw in Input Keywords for
> Polar Solvation energy
> <
> http://rashmikumari.github.io/g_mmpbsa/Polar-solvation-input-parameters.html
> >
> that
> *pdie*  was  = 4.....i dont know why???
> i really confused...
> i ll be glad if i solve my error
> --
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