How to calculate probability vs dipole angle curve from LAMMPS?

07 January 2021 0 8K Report

I want to plot the curve of probability distributions of the orientation angle for different ions in hydration shell at different external electric field. What should be the full syntax of the command?

Badges
Science topic

Similar topics
Clinical Pharmacology
Dosing

More Shilpi Chatterjee's questions See All

What to do for Error termination via Lnk1e in /share/apps/gaussian/g16/l502.exe, for Ce through B3LYP/SDD?

I am trying for the structure optimization via Gaussian16 DFT calculation, for a system consisting of C,H, N, O and Ce atoms. Where I am using B3LYP/ 6,311G(d,p) C, H, N and O and B3LYP/SDD for...

30 June 2024 9,979 4 View

What basis set/basis sets will be useful for DFT (using Gaussian16) of cerium ion adsorption?

24 June 2024 6,927 3 View

Any specific peptide based ligand for mitochondrial targeted delivery of nano-drug delivery systems?

Suppose I need to target mitochondria to address malignancy-related problems. Are there peptide-based ligands similar to Nuclear Localization Signals (NLS) for nuclear targeting that can be used...

20 June 2024 9,587 1 View

How to perform Fmoc protection to amino acid with Fmoc-osu?

Kindly mention the protocol

27 May 2024 3,243 0 View

Force field parameters for TIP4P-Ew (Oxygen - Dummy atom)?

What are the force field parameters for TIP4P-Ew water model? Including the force constant of Oxygen-dummy atom bond length, and hydrogen-oxygen-dummy atom angle? So, basically, what is the...

08 April 2024 3,426 0 View

What is the correct procedure for production of Activated Biochar?

I have prepared biochar from a fruit seed. But I want to activate the biochar either by acid or base impregnation. So, is it necessary to a) Carbonize the impregnated biochar in a furnace for...

07 April 2024 1,534 6 View

Can we transfect macrophage cell (RAW264.7)? is it easy to transfect?

kindly provide some insights

01 April 2024 4,674 2 View

What can be the suitable media for culturing U-87-MG?

To culture the U-87-MG cell line, various media formulations are available online. These include: a. Essential Minimum Eagle Medium (EMEM) supplemented with 10% fetal bovine serum (FBS), 100 U/mL...

07 January 2024 612 0 View

Why is U-87-MG cell line not showing growth?

For the past few weeks, I've been attempting to passage U-87-MG cells in our lab. However, after thawing, instead of reaching 80% confluency within 24 hours, they're taking 3-4 days to achieve the...

21 December 2023 509 2 View

Can someone suggest a protocol for isolating RNA from whole blood?

I have used Trizol method but there has been huge DNA contamination along with shearing.

17 December 2023 4,745 4 View

How does grain and grain boundary affect the ceramic when studying its dielectric properties?

I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...

07 August 2024 5,177 3 View

"A Markov-like Model for Patient Progression"?

A Markov-like Model for Patient Progression" Markov Chain Monte Carlo (MCMC) Markov Chain Monte Carlo (MCMC) is a powerful computational technique used to draw samples from a probability...

05 August 2024 10,079 0 View

Why reactivity isn't increased with more empty spots in valence shell?

If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...

03 August 2024 4,787 2 View

Why is the molecule's orientation with an electric field affect polarizability?

Why is the molecule's orientation with an electric field affect polarizability? Electrons are diffuse enough to be independent with respect to orientation and effect of electric field on...

03 August 2024 7,843 1 View

Why do paired electrons atoms produce no magnetic field lines?

If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...

03 August 2024 3,927 2 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Ternary in Electrical Engineering?

Dear Research Community I would like to invite Elctrical Engineering specialists to solve problems related to Ternary Algebra or tripple sets I have an algorithm that places in relation three...

28 July 2024 5,771 2 View

With attention to past my experiences on field geology I think any mineral ores can be in any geology area. Are you agree with me?

I want to know more about ore deposits in world.

27 July 2024 3,827 4 View

Does it exist some special technique for cutting ceramic membranes for Cross-sectional FESEM images?

Does it exist some special technique for cutting ceramic membranes for Cross-sectional FESEM or SEM images?

25 July 2024 5,482 2 View

Can a shoot-through event of a tri-state digital buffer cause momentary Hi-Z state?

// interested in the difference between floating events and short circuits.

22 July 2024 6,565 0 View