[gmx-users] Exact continuation run

[vijaya subramanian]

Hi
I would need exact cintinuation runs for covariance analysis?


----------------------------------------> From: gmx3 at hotmail.com> To: gmx-users at gromacs.org> Subject: Re: [gmx-users] Exact continuation run> Date: Mon, 17 Sep 2007 10:10:28 +0200>>>>>>From: "Mark Abraham" >>Reply-To: Discussion list for GROMACS users >>To: "Discussion list for GROMACS users" >>Subject: Re: [gmx-users] Exact continuation run>>Date: Sun, 16 Sep 2007 12:33:52 +1000 (EST)>>>>>>>> Hi>>> I have been running exact continuation runs using tpbconv along with the>>> .edr file. I lost the .edr file to the last run>>> but I do have the .log file with energy parameters from the same run.>>Is>>> there some way to get an exact>>> exact continuation run with data from the .log file? I am using>>pressure>>> coupling.>>>>No - the .log file output is at very different precision. It won't be so>>different that you enter a different ensemble and need to re-equilibrate,>>but you will not generate the same trajectory that a real exact restart>>would do. More pertinent is that there is no method to take those values>>and put them in an .edr file, or to use anything but an .edr file. So your>>only option is to restart from the last point you have all the information>>for. Take care of your data!>>>>Mark>> Indeed.>> But note that exact continuation is completely irrelevant in most cases.> Without an exact restart your results will not be incorrect.> The main use of it for a normal user is if you are looking for rare events> in very long simulations. In that case you might not want to generate> frequent output, but in case something has happend you want to redo> part of the run (exactly) with more frequent output.> (Or in case you lost some data in the middle of a long series of simulations> and you want to rerun it to regenerate the data.)>> Berk.>> _________________________________________________________________> Play online games with your friends with Messenger> http://www.join.msn.com/messenger/overview>> _______________________________________________> gmx-users mailing list gmx-users at gromacs.org> http://www.gromacs.org/mailman/listinfo/gmx-users> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php

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