[gmx-users] restart REMD

[Tomek Wlodarski]

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
>>
>> --
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at
>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>
>
>
>
> --
> Cordiali saluti, Dr.Oteri Francesco
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120520/bb302afd/attachment.html>