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Supplementary data to RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions"

Supplementary data to RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions"

Holzmann, Nicole; Bernasconi, Leonardo
URI: http://localhost:8080/xmlui/handle/CUHPOERS/204145

Description:

 
This dataset contains a collection of scripts, input and output files as supplementary data to the RAL Technical Report "Ab initio interpretation of neutron scattering data for aqueous solutions". The Technical Report aims to enable the reader to carry out AIMD (ab inito molecular dynamics) simulations from freely accessible Software and to compare the results with EPSR data based on neutron scattering experiments. The data stored contains example input files for some of these programs and also some scripts for the processing, conversion and analysis of simulation data.
 
EP/L000202
 

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Files in this item

Files Size Format View
AIMD_cp2k.input 2.566Kb application/octet-stream View/Open
AIMD_cp2k.SCARFscript 289bytes application/octet-stream View/Open
AIMD_FE_cp2k.input 1.968Kb application/octet-stream View/Open
AIMD_FE_cp2k.SCARFscript 295bytes application/octet-stream View/Open
atom_rad.dat 28bytes application/octet-stream View/Open
BASIS_SET 194.8Kb application/octet-stream View/Open
config 98bytes application/octet-stream View/Open
CONFIG 25.51Kb application/octet-stream View/Open
CONTROL 699bytes application/octet-stream View/Open
convert.py 232bytes application/octet-stream View/Open
delete_wat.py 2.503Kb application/octet-stream View/Open
delete.xyz 2.673Kb application/octet-stream View/Open
f_interpolated.dat 2.993Kb application/octet-stream View/Open
FIELD 1.444Kb application/octet-stream View/Open
forces.dat 286bytes application/octet-stream View/Open
forces1.dat 715bytes application/octet-stream View/Open
forceskJ.dat 636bytes application/octet-stream View/Open
gasphase_opt_resp_cp2k.input 3.699Kb application/octet-stream View/Open
gasphase_opt_resp_cp2k.output 360.2Kb application/octet-stream View/Open
gasphase_opt_resp_cp2k.SCARFscript 313bytes application/octet-stream View/Open
gasphase_sp_resp_cp2k.input 3.615Kb application/octet-stream View/Open
gasphase_sp_resp_cp2k.output 93.68Kb application/octet-stream View/Open
gasphase_sp_resp_cp2k.SCARFscript 311bytes application/octet-stream View/Open
HISTORY 13.04Mb application/octet-stream View/Open
lagrange.py 2.125Kb application/octet-stream View/Open
meanforces.py 377bytes application/octet-stream View/Open
merge.xyz 20.53Kb application/octet-stream View/Open
mf.py 255bytes application/octet-stream View/Open
molecule_centered.pdb 3.197Kb application/octet-stream View/Open
molecule_centered.xyz 2.09Kb application/octet-stream View/Open
molecule_geomopt_output.xyz 2.583Kb application/octet-stream View/Open
OUTPUT 578.4Kb application/octet-stream View/Open
POTENTIAL 135.6Kb application/octet-stream View/Open
preopt_200_cp2k.input 2.099Kb application/octet-stream View/Open
preopt_200_cp2k.SCARFscript 298bytes application/octet-stream View/Open
relabelEPSR.py 785bytes application/octet-stream View/Open
REVCON 65.76Kb application/octet-stream View/Open
systembuilt.dl 24.62Kb application/octet-stream View/Open
systembuilt.xyz 16.84Kb application/octet-stream View/Open
water.xyz 18.46Kb application/octet-stream View/Open
xyz2config.f90 292bytes application/octet-stream View/Open
your_projectname-pos-1.xyz 124.0Kb application/octet-stream View/Open

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