Greetings,
I was wondering if there is a way to dump in custom format(or in any format that I can readily post process) at a higher precision than is done by default for say position data. I did see that it is possible in XTC.
Just for some background in case someone thinks of a better solution for the problem, I am performing simulations on large boxes (Box length = 50*D_granule) of cohesive granules. The separations over which the cohesive forces operate are O(D_g/1000), which is realistic for say micron sized powders. So in box units these separations are meaningless at current resolution. I would like to do this so that I can reconstruct pair-wise forces in my post processing, but also be able to provide meaningful input data to other in-house codes.
I appreciate any pointers.
Greetings,
I was wondering if there is a way to dump in custom format(or in any format
that I can readily post process) at a higher precision than is done by
default for say position data. I did see that it is possible in XTC.
Just for some background in case someone thinks of a better solution for the
problem, I am performing simulations on large boxes (Box length =
50*D_granule) of cohesive granules. The separations over which the cohesive
forces operate are O(D_g/1000), which is realistic for say micron sized
powders. So in box units these separations are meaningless at current
resolution. I would like to do this so that I can reconstruct pair-wise
forces in my post processing, but also be able to provide meaningful input
data to other in-house codes.
I appreciate any pointers.
you can change the output format using dump_modify format
what is done for xtc format dumps is different, since those are
recorded in fixed point representation with a given bitness and delta
compression.
axel.