[gmx-users] (no subject)

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 15 23:18:07 CEST 2011

Seibold, Stephen wrote:
> I am sorry if this is a simple question, but I have spent the better 
> part of the day attempting to figure it out using gromacs mailing 
> list..etc..
> Here is the problem. When I attempt to run genbox my output produces the 
> error that "spc216.gro cannot be found in your GMXLIB path. Here is what 
> I've done. My bashrc_profile has the following

A file called "bashrc_profile" is not going to do anything unless you explicitly 
source it yourself.  Default files that are read are called .bashrc or 


> ..
> ...
> export LD_LIBRARY_PATH=/usr/local/lib
> export GMXLIB=/usr/local/gromacs/share/gromacs/top
> source /usr/local/gromacs/bin/GMXRC
> ...........
> I have checked and "spc216.gro" is in /usr/local/gromacs/share/gromacs/top
> The ff is found by pdb2gmx which is in the same location
> Can someone please help me?


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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