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
