Run Parameterization¶
Once the input files are prepared, simply run:
parmhess.py input.inp
The determined parameters will be saved in result files whose name begin with “fhf_result_”, “phf_result_” and “ihf_result_”.
For example, the content of ihf_result_mmH2O2.com is:
%mem=1gb
#p amber=softonly geom=connectivity nosymm
iop(4/33=3,7/33=1)
freq=intmodes
final
0 1
O-oh--0.410452 -0.718633164030 -0.118472295063 -0.054617618503
H-ho-0.410452 -1.023538245240 0.665457463989 0.436707052760
O-oh--0.410452 0.718637032315 0.118468958072 -0.054573365001
H-ho-0.410452 1.023507272500 -0.665430766999 0.436820814218
1 2 1.0 3 1.0
2
3 4 1.0
4
AmbTrs ho oh oh ho 0 0 0 0 0.000 1.552 0.000 0.000 1.0
HrmBnd1 ho oh oh 68.779 100.24860
HrmStr1 ho oh 550.931 0.97412
HrmStr1 oh oh 346.974 1.45667
Nonbon 3 1 0 0 0.0 0.0 0.5 0.0 0.0 -1.2
VDW ho 0.0000 0.0000
VDW oh 1.7210 0.2104