[gmx-users] Is non-linear data output/storage possible?
nshafique at wesleyan.edu
Thu Jun 6 14:59:53 CEST 2013
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!
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