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 - 15:30:02 PDT
