[AMBER] cpptraj density routine

From: Dickson, Callum J <callum.dickson09.imperial.ac.uk>
Date: Wed, 15 Jan 2014 15:01:14 +0000


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,

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Received on Wed Jan 15 2014 - 07:30:03 PST
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