[gmx-users] restart REMD

[francesco oteri]

Hi,
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
topol_2.cpt   ecc.ecc


Anyway, you can do a small test, i.e. using 5 replicas and stopping you
simulation after a few seconds


Francesco

2012/5/20 Tomek Wlodarski <tomek.wlodarski at gmail.com>

> Hi,
>
> 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!
> Best!
>
> tomek
>
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-- 
Cordiali saluti, Dr.Oteri Francesco
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