Hi all,
This may be a silly question, but in the manual or mailing list I couldn't
find a simple way to print out the total energy of the system with sander
with higher precision than given under "ENERGY" in the output (e.g. for
minimization).
The value under "ENERGY" is always in the scientific notification with 5
significant numbers (e.g. -1.2345E+05).
I would like to have the number with higher precision, e.g. -123456.7890.
When nmropt is used, a value like this is printed under EAMBER, but only if
you have non-zero values for your restraint force. So, a work-around would
be to apply a very miniminal force to a distance of two ('uninmportant')
atoms. But this is not ideal.
Is there not an option or flag to simply print out the high precision total
energy without such a work-around?
Thanks and apologies if I've overlooked something...
Marc
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 14 2012 - 02:00:04 PDT
