[gmx-users] resolved pdm2gmx

[Mark Abraham]

----- Original Message -----
From: ahmet yıldırım <ahmedo047 at gmail.com>
Date: Tuesday, October 5, 2010 17:41
Subject: Re: [gmx-users] resolved pdm2gmx
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Dear Dr. Abraham,
> 
> I have been trying to install gromacs-4.5.1 for a week but I could not it.  I review the installation instructions step by step, but I failed again.
 > 
> 1. I installed fftw-3.2.2 as following
>     	 	 	 	  > ab at ab-desktop:~/Masaüstü/ cd fftw-3.2.2
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 ./configure --enable-threads --enable-float
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 make
> ab at ab-desktop:~/Masaüstü/fftw-3.2.2 make install
> In this way, Gromacs-4.5.1 installed /usr/local/gromacs directory-(I have root permissions to write there)
 
> 2. I installed   	 	 	 	gromacs-4.5.1 as folowing    	 	 	 	  > ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 ./configure 
> ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 make
> ab at ab-desktop:~/Masaüstü/gromacs-4.5.1 sudo make install

> In this way, FFTW-3.2.2 installed /usr/local/include and  /usr/local/bin directories--(I have root permissions to write there)
 > 
> You said:
> This set of instructions will not use the above FFTW in GROMACS. The  configure command is inappropriate. Please see the installation guide  for the proper approach.
> Can you tell me my mistake?

You need (at least) "configure --with-fft=fftw3" and a suitably configured environment. See http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions

Mark

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