Hi,
Thanks for the reply.
I don't think this solution works to get the total energy of the system out.
When putting the following in the input:
&debugf
do_debugf=1,
dumpfrc=1,
/
This indeed generates a forcedump.dat file, which (presumably) contains the
forces for each atom.
Even if it would dump the total energy (instead of forces or energies per
atom), this solution isn't so useful for my purposes the following reasons:
1) as the manual states, "sander will exit after performing the debug tasks
set by the user".
2) the energy isn't in the normal output file (mdout) and one can't specify
the name for the output file it is written to.
For these reasons, I prefer my workaround with nmropt=1 and a VERY mild
restraint (that essentially doesn't change anything to the energies).
--Marc
On 14 May 2012 10:40, Mark Williamson <mjw.mjw.name> wrote:
> 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
