[gmx-users] restart REMD
francesco.oteri at gmail.com
Sun May 20 13:47:28 CEST 2012
usually I use something like:
mdrun_mpi -v -deffnm topol_ -multi 72 -replex 1000 *-cpt*
gromacs is smart enough to understand that it has to load topol_1.cpt
Anyway, you can do a small test, i.e. using 5 replicas and stopping you
simulation after a few seconds
2012/5/20 Tomek Wlodarski <tomek.wlodarski at gmail.com>
> I am running REMD simulation:
> mdrun_mpi -v -deffnm -s topol_ -multi 72 -replex 1000
> I am getting files with name like -s* (for example -s1.trr)
> How now I could restart this simulation?
> I know that for regular MD simulation only I need -cpi cpt_file_name
> --append to add, but what with REMD simulation (I have cpt file: for
> example -s1_prev.cpt?)
> Something like: -cpi "-s" ??
> Thanks for suggestions!
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Cordiali saluti, Dr.Oteri Francesco
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