Questions tagged [electrostatic]

Questions concerning the various electrostatic models of materials.

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How to calculate and plot the electrostatic forces in a .pdb file [closed]

Given a pdb file that looks like the following: ...
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16 votes
0 answers

Constructing a molecular polarizability tensor from sets of atomic polarizabilities?

Often empirical electrostatic models or molecular force fields approximate the molecular polarizability using an additive model, e.g., for N atoms: $$ \alpha_{mol} = \sum_i^N \alpha_{atom_i} $$ This ...
16 votes
0 answers

Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver? [closed]

I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\nabla^2 V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity: $$V(r,\...
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6 votes
1 answer

What is the polarization catastrophe?

I heard about the polarization catastrophe in a talk about polarizable force fields. The speaker talked about how the dipole induction is damped at short range to avoid the “polarization catastrophe&...
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8 votes
2 answers

Are there efficient open source implementations of electrostatic potential integrals?

We've had several questions regarding calculation and plotting of electron density. The electrostatic potential represents the interaction between a point charge at a given point $\mathbf{r}$ in a ...
6 votes
0 answers

References for Electrostatics Calculations Used in Molecular Dynamics

I'm looking for classic references that describe the usual electrostatic contributions which have to be calculated in molecular dynamics simulations. I find it very hard to apprehend what different ...
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9 votes
0 answers

How to plot the electrostatic potential calculated with XTB?

Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program. I found how to set up the calculation but as a result, I got three files that I ...
  • 19.3k
8 votes
1 answer

Simulation of electronic potential from nanoparticles interacting with molecules

I work with SERS, where the Raman signal gets enhanced by the electric field of the nanoparticles. Now I like to simulate this kind of spectrum with Gaussian. I found a paper[1], where it looks very ...
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8 votes
1 answer

Working with charged surfaces

A previous question addressed how to deal with charge defects in bulk materials. What can be done to treat a 2D surface with respect to charge? For example, how can an absorption energy of OH- on Pt(...
16 votes
1 answer

How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?

Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. ...
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12 votes
1 answer

3D Poisson equation solver for arbitrary charge distribution?

I am trying to compute the electrostatic potential profile from a distribution of point-charges that were output from an MD simulation. Does anyone know of ready-made Poisson solver packages that are ...
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22 votes
1 answer

Benchmarking data for Ewald summation algorithms

Are there good benchmarks available for testing homemade Ewald summation code? Optimally it would be very nice if there was several types of systems. NIST has a very nice benchmark for energies of ...
  • 4,066
17 votes
1 answer

Best partial atomic charges estimate for crystal field purposes?

The estimates for partial atomic charges start with the very simple Mulliken analysis, which we all study in class, but which is known to be very limited. Beyond this, there is a range of ...
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