[gmx-users] problem in creating .gro file

Mark Abraham Mark.Abraham at anu.edu.au
Mon Mar 2 13:45:24 CET 2009

nitu sharma wrote:
> Dear All,
>                        I have successfully installed gromacs -4.0.3 on 
> my linux fedora core-8 i686 32 bit computer but  I was not able to 
> source the GMXRC script because in my system only "bash shell" is 
> active  so I want to know is C-shell must needed to run gromacs 
> successfully?

No. Any common shell should be able to source GMXRC - that's what it is 
designed for.

> Because  I am facing one problem i.e .gro file doesn't 
> created  when i put the command to create .gro and .top file
> .the .top file and topol .top file is created but .gro file cant be 
> created , the command line and output is like this-

This problem has nothing to do with GMXRC, or writing a .gro file. As 
Justin said, your protein is missing some key atoms, and GROMACS is only 
able to rebuild atoms for you in a few cases. For general stuff, you'll 
need more general software.


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