Hi, sorry for the delay in replying.
Unfortunately the 'density' action currently does not use the internal data
set/data file framework, so options like changing the precision or writing
in a different format are not yet supported. There is planned support for
this in the next release.
I think in the meantime the only way to get higher precision will be to
modify the source code yourself to increase the precision and re-compile
(of course if you do this keep a non-modified copy of the file just in
case). You will have to edit Action_Density.cpp; look for 'output_.Printf('
statements. Let me know if you have any more questions.
Hope this helps,
-Dan
On Wed, Jan 15, 2014 at 8:01 AM, Dickson, Callum J <
callum.dickson09.imperial.ac.uk> wrote:
> 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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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Jan 22 2014 - 13:30:02 PST
