[gmx-users] essential dynamics

John Simms jxs818 at bham.ac.uk
Sat Aug 7 11:01:45 CEST 2004

Hi all,
I would like to run essentail dynamics on a membrane protein, I have run an
unconstrained simulation for 1ns and would like to use the eigenvectors for
essential dynamics. I know that there is a program on the contibutions pages
for the setup. So do i just make the ei file from this programs and use the
command mdrun as normal ie
mdrun -v -s full.tpr -o full.trr -e full.edr -ei full.edi -c
after_full -nice X (without the grompp step)
and the system will drive the simulation down the eigenvectors?
Sorry for such a stupid question, just wanted to make sure ;-)

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