From: Yang, Lee Wei (lwy1_at_pitt.edu)
Date: Tue Dec 09 2008 - 20:26:16 CST
Thanks a lot for the answer. very helpful !
$B4s7o<T(B: Robert Brunner [rbrunner_at_illinois.edu]
$B4s7oF|4|(B: 2008$BG/(B12$B7n(B10$BF|(B $B>e8a(B 03:14
$BZ_at_7o<T(B: Yang, Lee Wei
$B<g;](B: Re: namd-l: Increase the decimal points of energy output
If you want to try compiling NAMD from the source, its pretty easy to
change the format of the output. Find the file Controller.C in the
src/ directory, and look for the following function.
static char *FORMAT(BigReal X)
Change the ".4" in "%14.4f" to however many decimals you want. For
example: "%14.6f" for 6 decimal places.
Or, force it to use scientific notation by changing "%14.4f" to "%14e"
Then compile NAMD.
Whether or not the extra digits are valid in any given simulation is a
numerical issue that you'll have to determine.
On Dec 9, 2008, at 5:14 AM, Yang, Lee Wei wrote:
> Dear NAMD users,
> Is there a way to increase the decimal points of the energy output?
> currently, namd gives values to the 4th digits after the decimal
> point. I need more than that.
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