[gmx-users] restart REMD

francesco oteri 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
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


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120520/7a710f9c/attachment.html>

More information about the gromacs.org_gmx-users mailing list