NAMD-2.9:Help needed on how to write to different DCD files in a single running NAMD simulation??

From: Shailesh Pandey (
Date: Mon Jun 09 2014 - 12:54:03 CDT

Dear NAMD users,

I am running NAMD simulations, but my problem is that users are allowed to
store only limited data (say 100GB) in their account at our computing
center, but when i run a simulations of 100ns allocated user space gets
filled and simulation is killed by scheduler before completing. I want to
simulations of 100ns length because jobs usually wait for weeks in queue
only after such long wait get chance to run, So I want when I get chance to
run i should run 100ns in one chance.

I want to write different DCD for every (say 20ns) so that once simulation
crosses 20 ns, it should start writing to different DCD file and after
backing up earlier one I can safely delete older DCD without affecting
running simulation.

Eg. setting restartsave yes we can save restart files for every restart
timestep, A similar thing i want for DCD file.

I can not increase DCDfreq, because frames are need for analysis.

Any help is appreciated thank you.

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