[gmx-users] energy

jayant james jayant.james at gmail.com
Mon Apr 6 01:23:37 CEST 2009

I ran a simulation for 1ns and I find that the energy file has been written
only till 627 ps. I am wondering how to extend my simulations  as I need the
energy file (simulated with 1bar pressure)!!!
I wonder why this is happening on a consistent basis. I cannot think of the
energy file being large nor the operating system not being able to write it,
because the .trr file is much larger than this file and is being written
down succedfully till 1000ps.  I am using GMX 4.0.
I welcome any suggestions on how to extend the MD run and to overcome this
energy file problem.
Jayant James
Jayasundar Jayant James

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