Hi Cody,
Yes, paramfit does sort the energies in descending order when outputting
the energy file. If you want to compare the initial and final energies, set
the max steps of the algorithm to zero and tell it to print the energies to
get the initial values. You can compare that to the energies printed after
the algorithm completes in a normal fitting run if you wish to look at how
much the fit improved.
Hope this helps,
Robin Betz
On Fri, Apr 26, 2013 at 3:20 PM, Covington, Cody Lance <
cody.l.covington.vanderbilt.edu> wrote:
> Hello
>
> I am using paramfit.
> I have supplied the following Quantum Mechanical energies
> -644405.3018
> -644406.0133
> -644407.6214
> -644409.1396
> -644409.8856
> -644409.8083
> -644409.1788
> -644408.4507
> -644408.0953
> -644408.5681
> -644409.5786
> -644410.545
> -644410.9528
> -644410.5618
> -644409.5565
> -644408.5681
> -644408.0953
> -644408.4507
> -644409.1788
> -644409.8083
> -644409.8856
> -644409.1396
> -644407.6214
> -644406.0133
> -644405.3018
>
> I supply it the following Control file:
>
> RUNTYPE=FIT
> NSTRUCTURES=23
> PARAMETER_FILE_NAME=PHLE_d4703-parmfile.dat
> PARAMETERS_TO_FIT=LOAD
> QM_ENERGY_UNITS=KCALMOL
> K=-644458.184701
> DIHEDRAL_SPAN=11
> FITTING_FUNCTION=SIMPLEX
> WRITE_FRCMOD=d4703-fit2.frcmod
> WRITE_ENERGY=energy.out
>
> After fitting it writes the energies to energy.out, but they come out
> apparently out of order, Looking like this:
>
> # Final energies generated by paramfit for PHLE_PA4-test.prmtop
> # Num Amber+K Quantum
> 0 -644411.68971 -644410.95280
> 1 -644411.22186 -644410.56180
> 2 -644411.28313 -644410.54500
> 3 -644409.56621 -644409.88560
> 4 -644409.81182 -644409.88560
> 5 -644409.83641 -644409.80830
> 6 -644409.89348 -644409.80830
> 7 -644410.12542 -644409.57860
> 8 -644410.19319 -644409.55650
> 9 -644409.12207 -644409.17880
> 10 -644409.23024 -644409.17880
> 11 -644408.30742 -644409.13960
> 12 -644408.70633 -644409.13960
> 13 -644409.03078 -644408.56810
> 14 -644409.01364 -644408.56810
> 15 -644408.47127 -644408.45070
> 16 -644408.48181 -644408.45070
> 17 -644408.32485 -644408.09530
> 18 -644408.34907 -644408.09530
> 19 -644406.69244 -644407.62140
> 20 -644407.06362 -644407.62140
> 21 -644405.16141 -644406.01330
> 22 -644404.42922 -644405.30180
>
> Does it sort the output by the QM energy? Or am I doing something wrong
> here?
>
> Thanks
> Cody
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Received on Fri Apr 26 2013 - 17:30:02 PDT
