[gmx-users] on -t nvt.cpt in the Justine Lemkul tutorial

Acoot Brett acootbrett at yahoo.com
Mon Mar 19 10:19:43 CET 2012

Dear All,

I am using the GROMACS 3.3.3 to practice the lysozyme tutorial of Justin Lemkul http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html.

For the final part grompps, for example "grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -o npt.tpr", it shows the nvt.cpt.trr. cannot be read. Then I change "grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -o npt.tpr" into "grompp -f npt.mdp -c nvt.gro -t nvt.trr -p topol.top -o npt.tpr", it works.

I am looking a clarification from you that my change is correct.


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