[gmx-users] topolbuild1_3 install problem

[Bruce D. Ray]

On Sun, December 26, 2010 at 6:07 AM, gromacs564 <gromacs564 at 126.com> wrote:

> I downloaded topolbuild1_3 from the GROMACS website,
> and I run the command as follows:
> ````````````````````````````````````````````
> "path: home/buct/topolbuild1_3 ”
> # tar -xvf topolbuild1_3.tgz
> #make -f Makefile             ;   (intel CPU) there were no any  error 
>messages.
> then I write "export PATH=$PATH:/home/buct/topolbuild1_3 "      into 
>etc/profile(root)
> ```````````````````````````````````````````
> But When I type "topolbuild -h" I get "command not found",and I don't know how 
>to deal it.
> can anyone tell me to install the topolbuild1_3 correctly? 
First, I hope that you mean that you changed directory to 
home/buct/topolbuild1_3/src
before giving the make command since Makefile is in src and not in the main 
directory
which means that giving the make command in any other directory should give an
error message.  Second, the topolbuild binary will be in 
home/buct/topolbuild1_3/src
after the build, but the commands you give search home/buct/topolbuild1_3 for an
executable where there shouldn't be an executable.  Third, the text files, in 
the main
directory, home/buct/topolbuild1_3 do include installation and use information.
Please see in particular INSTALLATION.txt and README.txt   Fourth, the resulting
topology from topolbuild 1.* works with gromacs 3.3.3 and gromacs 4.0.*, but the
rearrangement of the force field files with gromacs 4.5.* means that the include 
file
lines for such a topology will need minor editing with a text editor to be 
usable with
gromacs 4.5.*    One example of such editing has been posted.  The 2.0 version 
of
topolbuild will be designed for gromacs 4.5.*.


I hope this helps you.

Sincerely,

-- 
Bruce D. Ray, Ph.D.
Associate Scientist
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273



      
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