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Oak Ridge National Laboratory
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CGui2Amber
CGui2Amber PublicScripts to convert the CHARMM-GUI output of a protein system to an AMBER FF topology
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CorrFunction_NMRRelaxation
CorrFunction_NMRRelaxation PublicPython code to calculate the NMR relaxation 1H-15N T1, T2 and heteronuclear NOE parameters via fitting the N-H bond correlation functions to a sum of exponentials
Jupyter Notebook 2
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SCOMAP-XD
SCOMAP-XD PublicPython Scritpting Code to deuterate PDB files for contrast match point prediction for Small Angle Neutron Scattering experiments with SASSENA
Python
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sassena
sassena PublicForked from benlabs/sassena
Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
C++
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