“EFGShield” is our software for the parsing and analysis of shielding and EFG data from Gaussian output files. Thanks to the work of my students Nuiok Dicaire and Fred Perras, I am pleased to announce that a new and improved version of EFGShield with a GUI is now available. There are many advantages to the new version which are summarized in the attached pdf. Most importantly, CASTEP and ADF output files can now be used in addition to Gaussian files.
I encourage you to download the new version and hope you find it useful. Please go to my website and click on the “Software” link in the menu on the left.
[Question from NMRWiki Q&A forum] g03defaults in gaussian 09
g03defaults in gaussian 09
Hi,
I am using gaussian 09 to simulate proton NMR and I am comparing my results with the ones published here:
Atieh, Z., Allouche, A. R., Graveron-Demilly, D., & Aubert-Frécon, M. (2011). Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine. Measurement Science and Technology. doi:10.1088/0957-0233/22/11/114015
Unfortunately, I am obtaining a deviation for the solvent simulation which can be explain by the recent changes in PCM models of Gaussian 09 (see here). I have came...
nmrlearner
News from other NMR forums
0
08-16-2013 08:36 PM
[NMR900 blog] Human Metabolome Database (HMDB) Version 3.0
Human Metabolome Database (HMDB) Version 3.0
The Human Metabolome Database (HMDB) is a freely available electronic database containing detailed information about small molecule metabolites found in the human body. It is intended to be used for applications in metabolomics, clinical chemistry, biomarker discovery and general education.
HMDB is supported by David Wishart, Departments of Computing Science & Biological Sciences, University of Alberta. HMDB is also supported by the Metabolomics Innovation Centre, a Genome Canada-funded core facility serving the scientific community and...
nmrlearner
News from NMR blogs
0
09-27-2012 03:39 AM
[CNS Yahoo group] Update news for SHIFTX2 version 1.07
Update news for SHIFTX2 version 1.07
SHIFTX2 (Protein chemical shift prediction program) version 1.07 is released at Jan 04, 2012. It is updated its prediction models for the backbone and some
More...
nmrlearner
News from other NMR forums
0
02-06-2012 03:54 PM
[CNS Yahoo group] Update news for SHIFTX2 version 1.07
Update news for SHIFTX2 version 1.07
SHIFTX2 (Protein chemical shift prediction program) version 1.07 is released at Jan 04, 2012. It is updated its prediction models for the backbone and some
More...
nmrlearner
News from other NMR forums
0
01-11-2012 04:03 AM
[NMR Sparky Yahoo group] Processing 2D version of 4D 15N,15N-hsqcnoesyhsqc
Processing 2D version of 4D 15N,15N-hsqcnoesyhsqc
Hello I am having problem processing a 2D version (both proton dimension) of a 4D 15N,15N-hsqcnoesyhsqc experiment obtained on varian600. When I tried to
More...
nmrlearner
News from other NMR forums
0
05-25-2011 10:22 PM
[NMRpipe Yahoo group] New Server-Based version of TALOS+
New Server-Based version of TALOS+
Greetings, Fellow Pipers Most Dear ... Many of you will be familiar with the TALOS program, which predicts protein phi and psi torsions from backbone chemical
More...
NMRpipe Yahoo group news
News from other NMR forums
0
11-30-2010 08:11 AM
[BMNRC community] NMR guide version 3.5
NMR guide version 3.5
http://rmn.iqfr.csic.es/guide
From :
INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO
Departamento de Química Física Biológica
nmrlearner
News from other NMR forums
0
08-26-2010 06:37 AM
[CNS Yahoo group] Announcing CNS, version 1.3
Announcing CNS, version 1.3
================================================================== Announcing version 1.3 (general release) of the software: Crystallography & NMR System (CNS)
More...
EFGShield, ver. 4.0 - new version with GUI now available for Gaussian, CASTEP, and ADF files
Linear Mode
