How to calculate work function using LAMMPS ?

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Is it reasonable to optimize the structure through LDA approach and do the SCF calculation for relaxed structure through GGA approach?

How much relaxed structure is different if it is calculated through LDA or GGA approaches? what would be the difference in energy if one calculates the optimization through GGA and LDA approximation?

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What are individual columns stands for, in case.condtens BoltzTrap file ?

I'm using BoltzTrap code for studying the thermal property... i want to calculate the zT , conductivity, seeback... etc in different x.y.z directions, for that i'm using case.condtens file which...

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MD MOE RMSD

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

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MD MOE RMSD

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

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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.

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fatal error

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fatal error

16 June 2021 0 0 View

fatal error

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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...

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Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

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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...

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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...

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Mohsen Sadeghi

I don't think LAMMPS is the software you should be using. LAMMPS is a forcefield MD software and cannot provide any information regarding the electron energy states. You probably need a DFT software.

Mukesh Sharma

Thanks, for valuable information

Viorel Chihaia

Use CASTEP, VASP, Quantum Espresso, ABINIT ... or other quantum solid-state code