35 Questions 56 Answers 0 Followers
Questions related from S. Xavier
What are the books/articles to study the crystal structure of nanoferromagnetic materials?
01 April 2020 4,668 4 View
The -NH stretching frequency for secondary amine is expected at 3350-3310 cm-1 . However, in piperidine (cyclic amine) it is observed at 3276. Why it is less than the expected value?
04 July 2019 1,399 4 View
Why the theoretical values (vibrational and NMR ) obtained through Gaussian is higher than experimental values? NMR was computed using GIAO technique and vibrations were calculated using B3LYP...
25 June 2019 5,683 5 View
What is the difference between Mulliken charge analysis and Merz-Singh-Kollman (MK) Scheme?
22 June 2019 7,396 4 View
The enthalpy of an isolated primary amine was computed using Gaussian software for various temperature, say T= 100 K, 200K ...500K. When the enthalpy of an isolated secondary amine (derived from...
05 June 2019 8,043 8 View
What are the books/papers to learn about quantum confinement in 1D, 2D and 0D nanostructures? What are books/papers to know more about nanoelectronic devices?
08 January 2019 6,699 8 View
How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?
16 December 2018 9,955 6 View
After simulations, how to write the pdb file of a particular frame in VMD (containing protein +ligand)?
21 August 2018 827 7 View
How to visualize hydrogen bonds between protein and ligand in VMD?
21 February 2018 7,738 15 View
How to view the conformation change in protein after 50 ns MD simulations?
20 February 2018 6,347 3 View
I want to study protein ligand interactions using metadynamics in GROMACS. How to start? Can anyone suggest useful website/books/papers? How to prepare the plumed.dat file?
27 November 2017 4,281 3 View
In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?
14 November 2017 8,220 1 View
What are the books/papers that clearly explains the CN stretching vibrations in primary, secondary and tertiary amines?
13 October 2017 1,697 3 View
How to do protein ligand simulations through web?
20 May 2017 9,362 2 View
Linear interaction energy =================== How to define energy groups in protein ligand complex (solvated in water) and ligand in water?
17 March 2017 1,174 4 View
How to execute bash script in cgywin?
28 February 2017 8,260 2 View
Steps for umbrella sampling of a protein ligand complex
22 February 2017 6,410 3 View
Can we observe the effect of the ligand on the protein through RMSD, RMSF and radius of gyration graphs? Does it induce any change in the protein?
09 February 2017 7,001 14 View
Visualizing protein folding in gromacs
19 January 2017 190 8 View
To do MD simulations in gromacs, how to obtain effective partial charges using oplsaa force field.
17 January 2017 5,411 4 View
I am trying to calculate the reorganisation energy, but the procedure is ambiguous, can anyone help me?
05 December 2016 9,428 18 View
Are there any books/papers which correlates partial density of states and the corresponding HOMO-LUMO?
14 November 2016 6,302 2 View
raman intensityWhat would be the value of laser intensity?
11 October 2016 802 3 View
Simulations, Lammps
10 October 2016 6,115 2 View
simulations
29 September 2016 5,458 4 View
Should it be a straight line?
27 August 2016 7,224 5 View
vibration analysis
23 June 2016 5,888 2 View
How to decide the cut-off distance for the Lennard-Jones potential in Molecular simulation dynamics?
19 May 2016 8,391 3 View
protein-ligand thermodynamics
07 May 2016 2,619 3 View
Group symmetry
12 March 2016 2,962 2 View
The optimization is done in the Gaussian software and we calculate the energy. Can the energy of optimized structure be considered as zero point energy of the molecule?
21 February 2016 8,959 9 View
We approximate in the quantum theory the probability density of the electron domain. Is it possible to find out the density of states in a molecule the through the Gaussian program.
29 March 2015 2,165 8 View
We usually say the molecule is run gas phase in Gaussian. If we were to add solvent to the main molecule, can that still be called it is runing gas phase. If that is the case how to call a...
27 March 2015 8,874 12 View
I am working on the polycarbonate compound. I would like to know which basis set will give me good data closer experimental values of frequency, geometrical parameters, reactivity details and...
10 January 2015 4,950 4 View
While analyzing the UV spectra of my compound, I got data for the UV transitions where I go the Lamda max and excitation energy but I could not find the oscillator strength. Whereas I recorded the...
21 October 2014 1,543 7 View
