Data are available in the P2342 directory...

    Output files useful to run a new PyRED job...

    Display the different steps carried out by the PBS script...

    Display the PyRED journal log file...

    Display the System.config file...

    Display the Project.config file...

    Display the uploaded ArchiveFile file...

    Number of PDB input file(s) involved in the PyRED job:   1

    PyRED input file(s)

No	PDB input file(s)	Download	3D Display-1	3D Display-2	QM File(s)	Download	Conformation no.	Archive file(s)	Title
1	Mol_red1.pdb				N.A.	N.A.	1 conf.		Methylcyclobutane

    Optimized geometry(ies)

No	PDB file(s)	Download	3D Display-1	3D Display-2	Title
1	Mol_m1/Mol_m1-c1-qmra.pdb				Methylcyclobutane
2	Mol_m1/Mol_m1-c1-rbra1.pdb
3	Mol_m1/Mol_m1-c1-rbra2.pdb

    Frequency computation not found


    RESP fitting file(s) Jun. 2023

No	input file(s)	Download
1	Mol_m1/input1-ia_m1.in
2	Mol_m1/input1-sm_m1.in
3	Mol_m1/input2-ia_m1.in
4	Mol_m1/input2-sm_m1.in
No	punch file(s)	Download
5	Mol_m1/punch1-ia_m1.dat
6	Mol_m1/punch1-sm_m1.dat
7	Mol_m1/punch2-ia_m1.dat
8	Mol_m1/punch2-sm_m1.dat

    Charge value correction and comparison Jun. 2023

No	File(s)	Download
1	Mol_m1/Mol-ia_m1-charge.txt
2	Mol_m1/Mol-sm_m1-charge.txt
3	Mol_m1/Statistics_m1.txt

    Force field library(ies) Oct. 2023

No	mol2 file(s)	Download	3D Display-1	3D Display-2	Title
1	Mol_m1/Mol-ia1_m1-c1.mol2				Needed fragment_1
2	Mol_m1/Mol-sm_m1-c1.mol2				Methylcyclobutane

    Force field parameter files and LEaP script Jun. 2023

No	File(s)	Download
1	frcmod.correspondence
2	frcmod.known
3	frcmod.unknown
4	leaprc.q4mdfft

    Energy decomposition Jun. 2023

No	File(s)	Download
1	Mol_m1/Energy_m1-c1.txt

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