[gmx-users] Extending simulations
melichercik at nh.usbe.cas.cz
Wed Mar 17 14:01:21 CET 2010
On Wednesday 17 March 2010 13:53:03 Carla Jamous wrote:
> Hi everyone,
> It's the first I use the process of extending simulations.
> I did the following:
> tpbconv -s prot.tpr -extend 6000 -o protein.tpr
> mdrun -v -s protein.tpr -cpi state.cpt -cpo state_a.cpt -o protein.trr -c
> protein.gro -x protein.xtc -e md.edr -g md.log
> But I noticed sthg strange: gromacs named my files:
> Please does anyone know why it did this?
This is OK - if you don't use "-append" in mdrun command, it will produce
another files as the continuation of the simulation - and the "partxxxx" is
just to have the order in them. At the end, you can use eneconv and trjcat to
get it in one peace.
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