[gmx-users] Is non-linear data output/storage possible?

[Mark Abraham]

That is all that is possible.

Mark


On Fri, Jun 7, 2013 at 4:31 AM, Dallas Warren <Dallas.Warren at monash.edu>wrote:

> Easiest, naïve way that I can see is to do the simulation in blocks, and
> change the output settings within the mdp file used as required for each
> block.
>
> Catch ya,
>
> Dr. Dallas Warren
> Drug Discovery Biology
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3052
> dallas.warren at monash.edu
> +61 3 9903 9304
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
>
>
> > -----Original Message-----
> > From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> > bounces at gromacs.org] On Behalf Of Neha
> > Sent: Thursday, 6 June 2013 11:00 PM
> > To: gmx-users at gromacs.org
> > Subject: [gmx-users] Is non-linear data output/storage possible?
> >
> > Hi everybody!
> >
> > This is a sort-of general question that I am not sure where to find the
> > answer for. I am running a simulation on the order of tens of
> > microseconds.
> > However I also want to do some analysis on the order of very small time
> > steps but I do not want to save the data of very small time steps
> > throughout
> > the length of the simulation as it will be taxing for the memory. I was
> > wondering if there was a way to be able to store small time steps for a
> > small time during the simulation and continue to increase the amount of
> > time
> > that energy/forces/coordinates are written and stored?
> >
> > I understand the mdp files control the output, but I do not know how to
> > have
> > a non-linear output of data using nstxout etc. Please let me know if
> > you
> > have any ideas/have succeeded in getting Gromacs to do this!
> >
> >
> >
> > --
> > View this message in context: http://gromacs.5086.x6.nabble.com/Is-non-
> > linear-data-output-storage-possible-tp5008858.html
> > Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> > --
> > 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
> --
> 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
>