On 14/05/12 10:56, Marc van der Kamp wrote:
> 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).
Another option is, within sander's dynlib.f, you could try modifying the
printing formats, 9018, 9028, 9038 and 9048 (there may be some others)
that the subroutine prntmd() makes use of when updating the mdout file.
Regards,
Mark
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Received on Mon May 14 2012 - 03:30:04 PDT
