Crystalline Structure Surface Gaussian optimization and energy calculation?

More Muhammad Fahad Arshad's questions See All

Crystal growth through DFT?

Hello everyone I wanted to do TS search upon the growth of a Cu2O crystal. Can anyone suggest another technique or an appropriate way to use DFT calculation for Transition state calculation for...

06 July 2019 3,495 2 View

Converting DFT Thermodynamic calculation into NASA polynomial format?

Hello I have calculated thermodynamic data of different metal oxides and surface oxides through DFT calculation via material studio, does any body know any software or any other program to convert...

05 June 2019 4,535 3 View

Optimization of TMOs through DFT in Gauss view?

Hello everyone I have successfully drawn CuO structure in Gauss view through PBC, I need to know what are the appropriate parameters in functional and basis set in order to successfully optimize...

04 May 2019 4,872 4 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

What analysis to choose with a large neste dataset and clearly skewed or kurtotic distributions?

Hello! I have a dataset of n=3000 nested within 8 countries with approximately 200 or 400 responses in each country. I originally planned to perform multilevel modelling with 4 dependent variables...

02 March 2021 6,865 1 View

Jorge Garza

If you have experimental information related to the unit cell (cif file) then you can see this structure with VESTA (this is free software) and you can build any surface with this application.

Uttam Pal

It maybe done in VESTA (http://jp-minerals.org/vesta/en/). Here is the tutorial: http://www.xray.cz/kryst/Vesta_manual.pdf

It can be built easily in LAMMPS as well (https://lammps.sandia.gov/).

Aziz Boutouil

It can be built easily in LAMMPS or Material studio