Hi,
I have been using the cpptraj density routine to calculate the charge density of my system along the z-axis. I was wondering whether I could obtain the output with a higher number of decimal places. I've tried the 'precision' keyword for cpptraj but so far without success.
My cpptraj input file is:
trajin trajectory.nc
density out charge.tmp charge delta 0.25 z "*"
I'd ideally like 8 decimal places (the same number of decimal places used for charges in the prmtop). I've tried:
trajin trajectory.nc
density out charge.tmp charge delta 0.25 z "*"
precision charge.tmp 12 8
However I'm not sure if cpptraj recognises the precision keyword in this instance. Any help would be appreciated.
Kind regards,
Callum
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Received on Wed Jan 15 2014 - 07:30:03 PST
