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Questions related from David Kastner
I am performing a CBS-QB3 calculation with Gaussian 09 to find the bond dissociation energy of a radical reaction. The radical species is designed to distribute the radical character across the...
07 July 2018 9,107 4 View
If I run a Gaussian calculation with the following input line: # opt=modredundant b3lyp/d95(d,p) geom=connectivity I get the following error: QPErr --- A syntax error was detected in the input...
10 October 2017 8,314 4 View
Is there a way to calculate the backbone RMSD for two different peptides that have the same number of residues but one of the side chains is different? It should be possible because the two...
08 August 2017 5,519 4 View
I want to simulate a small peptide that is a mixture of non-standard and standard amino acids. How can I run a trajectory in Gaussian where the standard amino acids use the Amber force field and...
08 August 2017 10,012 0 View
In our lab, we are working with a peptide that contains dehydroamino acids, such as dehydrovaline. These residues contain a double bond spanning the alpha and beta carbons. What would be the best...
08 August 2017 2,822 0 View
Is it possible to compare the energies of two different but structurally similar molecules? For example, if we perform a simple opt/freq calculation on a small tripeptide with the amino acids...
08 August 2017 1,055 6 View
I tried using fragments to build the radical in Gaussview by assigning the specific atom a charge of -1 and a multiplicity of 2, but it disappeared during optimization and turned into a bond. I...
07 July 2016 1,762 4 View
