On 14/05/12 09:53, Marc van der Kamp wrote:
> 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).
Hi Marc,
I think offhand one can achieve this via the debugging name list.
Within a mdin input file, a section like this:
&debugf
dumpfrc = 1
/
should populate "forcedump.dat" with a higher than normal precision
(e23.16 (see force_dump() in sander's debug.f)) energy output. Please
see page 43 of
http://ambermd.org/doc12/Amber12.pdf for the exact syntax.
Regards,
Mark
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Received on Mon May 14 2012 - 03:00:03 PDT
