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Comment on MedChemComm September 2012 Front Cover Image For The “Examining The Effects Of Vitamin B12 Conjugation…” Paper by www.somewhereville.com » Blog Archive » ChemMedChem Cover For April 2013 – Treating Type II Diabetes Through B12 Conjugation

Sat, 23 Mar 2013 18:45:47 +0000

[...] but wanted to get something up in March. For related content, see the discussion on the “MedChemComm September 2012 Front Cover Image For The ‘Examining The Effects Of Vitamin B12 Con…” post or any of the B12-related posts on this site (www.somewhereville.com/index.php?s=b12). [...]

Comment on Modifications To The ffG53a6.rtp And ffG53a5.rtp Residue Topology Files Required For Using GROMOS96-NAMOT-GROMACS v1 by www.somewhereville.com » Blog Archive » NAMOT Pre-Release 2.2.0-pre4 In OSX 10.8 (Maybe Older Versions)

Mon, 14 Jan 2013 01:41:03 +0000

[...] for more assistance with producing DNA files for GROMACS, consider the Modifications To The ffG53a6.rtp And ffG53a5.rtp Residue Topology Files Required For Using GROMOS96-…, sed-Based Script For Converting NAMOT And NAMOT2 DNA Output To GROMOS96 Format For GROMACS [...]

Comment on The Structure Of [18]-Annulene: Computed Raman Spectra, Zero-Point Level And Proton NMR Chemical Shifts by www.somewhereville.com » Blog Archive » The Low-/Room-temperature Forms Of The Lithiated Salt Of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: A Combined Experimental And Dispersion-Corrected Density Functional Study

Wed, 21 Nov 2012 18:26:10 +0000

[...] met any of the other co-authors (also in the internet-powered context, the recent paper on [18]-annulene was written and submitted without sharing a room with Dr. Bruce Hudson, but we’re in the same [...]

Comment on GROMACS 4.5.5, OpenMPI 1.6, And FFTW 3.3.2 Compilation Under Mountain Lion (OSX 10.8) With XCode (And A Little Help From Homebrew) by Open fortran | Allaneinhorn

Open fortran | Allaneinhorn — Fri, 31 Aug 2012 09:41:17 +0000

[...] http://www.somewhereville.com » Blog Archive » GROMACS 4.5.5 … [...]

Comment on The Structure Of [18]-Annulene: Computed Raman Spectra, Zero-Point Level And Proton NMR Chemical Shifts by www.somewhereville.com » Blog Archive » Dipole Derivative, Polarizability Derivative, And Vibrational Polarizability Contribution Output From Gaussian09 With IOp(7/33)

Fri, 31 Aug 2012 03:01:01 +0000

[...] was that, as was the case for the KMLYP density functional call discussed in previous posts about [18]-annulene, “opt” and “freq” keyword combinations are seen as two distinct runs in [...]

Comment on Compiling Single-Precision And Double-Precision GROMACS 3.3.3 With OpenMPI 1.2.6 Under OSX 10.5 (Leopard) by www.somewhereville.com » Blog Archive » GROMACS 4.5.5, OpenMPI 1.6, And FFTW 3.3.2 Compilation Under Mountail Lion (OSX 10.8) With XCode (And A Little Help From Homebrew)

Wed, 29 Aug 2012 03:22:26 +0000

[...] Pro, one of the first compilations I wanted to have finished for new projects was GROMACS 4.5.5. As my procedure for compiling GROMACS 3.3.3 had been a highly-traveled page, I wanted to provide a brief summary of my successful 4.5.5 [...]

Comment on Examining The Effects Of Vitamin B12 Conjugation On The Biological Activity Of Insulin: A Molecular Dynamic And In Vivo Oral Uptake Investigation by www.somewhereville.com » Blog Archive » MedChemComm September 2012 Front Cover Image For The “Examining The Effects Of Vitamin B12 Conjugation…” Paper

Mon, 27 Aug 2012 00:13:25 +0000

[...] a blog post recently blogged here in a post, with a zoom-in below because no decent-sized version of the same can be found on the MedChemComm [...]

Comment on The Structure Of [18]-Annulene: Computed Raman Spectra, Zero-Point Level And Proton NMR Chemical Shifts by www.somewhereville.com » Blog Archive » Bond Alternation In Infinite Periodic Polyacetylene: Dynamical Treatment Of The Anharmonic Potential

Sun, 05 Aug 2012 19:04:45 +0000

[...] May go down in history as a hardest-fought paper acceptance. In a similar line of research as the [18]-annulene study, but exploring the infinite limit of geometry and bond length alternation energy barrier for this [...]

Comment on Damian Gregory Allis, Ph.D. (Online CV) by www.somewhereville.com » Blog Archive » The Structure of [18]-Annulene: Computed Raman Spectra, Zero-Point Level And Proton NMR Chemical Shifts

Sun, 05 Aug 2012 02:42:26 +0000

[...] Bruce S. Hudson and Damian G. Allis [...]

Comment on CCSD(T) and MP4 Z-Matrix Coordinate Oddity In Gaussian: When In Doubt, Change Your Format by Somewhereville.com | Theoretical Chemistry Group

Somewhereville.com | Theoretical Chemistry Group — Tue, 03 Jul 2012 14:41:41 +0000

[...] Damian Gregory Allis from Syracuse University explains everything on his webpage. Share this:TwitterFacebookLike this:LikeBe the first to like this. This entry was posted in [...]