[gmx-users] restart REMD

Tomek Wlodarski tomek.wlodarski at gmail.com
Sun May 20 23:50:11 CEST 2012


Hi Francesco,

Thanks!
However, it does not work with my case..

tomek

On Sun, May 20, 2012 at 1:47 PM, francesco oteri
<francesco.oteri at gmail.com>wrote:

> 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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