Re: Increase the decimal points of energy output

From: Robert Brunner (rbrunner_at_illinois.edu)
Date: Tue Dec 09 2008 - 12:14:48 CST

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.

Robert

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.
>
> Lee

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