Contributors:Grimblat, Nicolás, Gavín, José A., Hernández Daranas, Antonio, Sarotti, Ariel M.
This Excel file simplifies the calculation of the iJ/DJ-DP4 probability used for the stereochemical assignments in organic molecules: - The file contains 4 sheets: "Main", “Unscaled”, “Scaled” and “Errors” (Figure S1). - The “Main” sheet contains the enabled cells to introduce the experimental and calculated NMR data, and provides the results of the iJ/dJ-DP4 calculations. It is divided in 5 different regions: A, B, C, D and E.-- Region A: user selection (drop down lists): - Settings: indicates the settings to be employed to compute the iJ/dJ-DP4 probability (Default or Custom). The choice will be reflected in Region B. - Type of Data: indicates the type of calculated NMR data entered in Region C (Shielding Tensors, Unscaled Shifts or Scaled Shifts). Region B: settings to compute the iJ/dJ-DP4 probability The iJ/dJ-DP4 probability is built with the standard deviation and degrees of freedom [σ,ν] of the shifts and J errors series, and the scaling parameters of J as well. These values depend upon the level of theory employed during the calculations. If the user selects “Settings>Default” in Region A, the Default settings will be highlighted in Region B. These are the settings used in this work and were obtained at the B3LYP/6-31G**//MMFF level, and are fixed. If the user selects “Settings>Custom” in Region A, the Custom settings will be highlighted in Region B. These settings can be changed freely depending on the user preferences (for example, using other levels of theory). Warning: to obtain meaningful results, the modified parameters must be estimated at the desired level of theory using a large set of known compounds. Region C: enabled cells to enter the data: - Nuclei: enter the letter "C" (without quotes) for 13C data , the letter "H" (without quotes) for 1H data, and the letter “J” (without quotes) for J data. - Experimental: enter the experimental 13C and/or 1H chemical shifts and/or J couplings. - Isomer 1, Isomer 2, etc: enter the computed data for the candidate structures. Region D: displays the iJ/dJ-DP4 probabilities once the data is entered in Region C. Region E: displays the four most likely candidates (in descending order) depending on the values given in Region D.
Contributors:Campos, Isabel, Divitiis, G. M. De, Fritzsch, P., Hansen, M., Krstić Marinković, M., Patella, A., Ramos, A., Tantalo, N.
The program(s) made available on this page may be used under the terms of the GNU General Public Licence (GPL). They are written in C and comply to a large extent with the ISO C (formerly ANSI C, also known as C89) standard. Our simulation program with C* boundary conditions is based on the openQCD simulation program.,The present effort of the RC* Collaboration is to provide a highly scalable simulation code for Wilson fermions with C* boundary conditions and to address questions regarding tuning of physical & algorithmic parameters, O(a)-improvement & renormalization, and so on. Last but not least these efforts shall merge into computations of hadronic quantities to provide input and test the Standard Model at current and future experiments beyond perturbation theory.,
Apache License Version 2.0, January 2004.,A tool based on Python's Fabric library that aims to automate the validation of all the EGI UMD and CMD software products, according to EGI's Quality Criteria specification.,
Apache License 2.0,This module is intended to provide VOMS authentication to a Mitaka OpenStack Keystone. It is designed to be integrated as an external authentication plugin, so that Keystone will preserve its original features and users will still be able to authenticate using any of the Keystone native mechanisms.,
Apache License 2.0, January 2004.-- OOI is an implementation the Open Cloud Computing Interface (OCCI) for OpenStack. http://openstack.org,ooi is an implementation the Open Grid Forum's Open Cloud Computing Interface (OCCI) for OpenStack that currently implements the version 1.2 (OCCI 1.2) of the standard.,
Apache License 2.0,cASO is a pluggable extractor of Cloud Accounting Usage Records from an OpenStack installation. cASO gets usageinformation from nova or ceilometer APIs and can generate valid output for Apel SSM.,
The purpose of this Agreement is to define Parties’ rights and responsibilities regarding the Collaboration. These shall form the fundamental basis of the partnership. This Collaboration has been initiated within the framework of the H2020 funded INDIGO-DataCloud project and shall be continued without financial support from the European Union. It is therefore open to new initiatives and new parties willing to contribute, extend or maintain the INDIGO-DC software components