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

Dallas Warren Dallas.Warren at monash.edu
Fri Jun 7 04:31:15 CEST 2013

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.
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