Script gromacs: Difference between revisions
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New page: ---- export LD_LIBRARY_PATH=/usr/local/lib2 /usr/local/gromacs/i686-pc-linux-gnu/bin/mdrun -v -s namefile.tpr -o namefile_traj.trr -x namefile_traj.xtc -c namefile_final.gro -e namefil... |
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go back to [[Main Page]], [[Computational Resources]], [[Chemistry & More]], [[Computational Codes]], [[GROMACS]] | |||
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export LD_LIBRARY_PATH=/usr/local/lib2 | export LD_LIBRARY_PATH=/usr/local/lib2 | ||
/usr/local/gromacs/i686-pc-linux-gnu/bin/mdrun -v -s namefile.tpr -o namefile_traj.trr -x namefile_traj.xtc -c namefile_final.gro -e namefile_ener.edr &> errMD1 | /usr/local/gromacs/i686-pc-linux-gnu/bin/mdrun -v -s namefile.tpr -o namefile_traj.trr -x namefile_traj.xtc -c namefile_final.gro -e namefile_ener.edr &> errMD1 | ||
Latest revision as of 14:07, 13 September 2010
go back to Main Page, Computational Resources, Chemistry & More, Computational Codes, GROMACS
export LD_LIBRARY_PATH=/usr/local/lib2
/usr/local/gromacs/i686-pc-linux-gnu/bin/mdrun -v -s namefile.tpr -o namefile_traj.trr -x namefile_traj.xtc -c namefile_final.gro -e namefile_ener.edr &> errMD1