LAMMPS
For example, in phenol, how to calculate the bond dissociation enthalpy of each bond using gaussian? What are steps?
08 September 2019 4,731 3 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...
05 June 2019 8,487 5 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?
31 December 2018 1,370 8 View
How to commence simulations in nanoscale? In which part of the code do we introduce the nano dimensions?
11 December 2018 6,127 7 View
How to calculate thermal and electrical conductivity of an organic compound using Molecular dynamic simulations?
10 November 2018 671 4 View
How to view the conformation change in protein after 50 ns MD simulations?
01 February 2018 9,363 3 View
In Non-linear optical activity what does negative polarizability of an isolated molecule indicate (through gaussian calculation)?
10 November 2017 4,793 1 View
We have multidisciplinary Journal in the college (St. Joseph's Journal of Humanities and science). We publish Research articles in all the disciplines. Till now we have published 8 issues as four...
09 October 2017 3,274 5 View
Can anyone suggest books/papers which clearly explains pi-alkyl, pi-pi T shaped and pi-Sulphur interaction?
09 October 2017 2,225 4 View
I do MD simulations in SGE cluster using gromacs 5.0.2 version. After exporting the path and libraries correctly, I gave the following commands gmx grompp -f mdp/eql2.mdp -o eql2 -pp eql2 -po...
08 September 2017 9,335 3 View
Anyone can recommend any books on such topics? Thanks in advance.
02 March 2021 8,457 2 View
How do I do energy minimization in lammps with NVT ensemble ? I am using the following command and it does not seem to work. It stops at extremely high energy and gives me the error zero search...
01 March 2021 2,294 3 View
I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....
01 March 2021 3,325 2 View
Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...
28 February 2021 7,882 2 View
Hello everyone: I am looking for a simple software program to model chemical bonds. The purpose is to generate a high-quality graphical abstract for a top leading journal in the field of...
23 February 2021 8,012 3 View
When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...
21 February 2021 3,198 2 View
20 February 2021 2,840 3 View
Is there any way to construct different initial filler shapes like triangle, square, rectangle, pillar, and tube in any simulation software.
20 February 2021 1,750 1 View
Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...
19 February 2021 8,351 2 View
Good day, I design the rail-wheel geometry and the harmonic frequency ranges between 20-10kHz with 500Hz solution intervals and the results makes sense. Most of the time on the related literatures...
19 February 2021 3,190 3 View
