That is all that is possible. Mark
On Fri, Jun 7, 2013 at 4:31 AM, Dallas Warren <dallas.war...@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.war...@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-boun...@gromacs.org [mailto:gmx-users- > > boun...@gromacs.org] On Behalf Of Neha > > Sent: Thursday, 6 June 2013 11:00 PM > > To: gmx-users@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@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-requ...@gromacs.org. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list gmx-users@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-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list gmx-users@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-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
