Which simulation software of quantum mechanics and molecular dynamics you use most and why

01 January 1970 1 103 Report

There are lots of simulation sofwares currently. Give the most one you use and explain the reasons so that others can take a reference if he or she wants to learn.

Wang Jinkai

VASP, the most popular one with much tutorials but commercial;

MS, has a Castep module with GUI, commerical or non-commerical;

QE, the most functional one, non-commerical;

GPAW, easily to write work-flow with atomic simulation enviroment, non-commerical

Badges
Science topic

More Wang Jinkai's questions See All

How to calculate the crystallinity of cellulose film?

27 February 2021 2,753 4 View

How does GROMACS calculate the average structure of proteins?

I want to get a average structure from a pdb file containing multiple models. I used the command below: gmx cluster -f input.pdb -s topol.tpr -cutoff 20 -method gromos -av GROMACS...

25 February 2021 6,314 1 View

No title

The regenerated cellulose film was prepared by zinc chloride/H2O system. The zinc chloride had been washed away in the regeneration process, and the wet film which was not dried had uniform...

18 February 2021 9,538 1 View

R/Python package for time-intensity or progressive profiling in sensory evaluation?

Hi I've been looking for a stat package for my sensory evaluation data (progressive profiled which is a multi-timepoint version of descriptive analysis). Is there any available one to...

08 February 2021 9,170 3 View

How can I make sure the simulation results of the water droplet impacting on the wall using the FLUENT agree with the experimental results?

Dear researchers, I am modeling the process of the water droplet impacting on the wall with a constant contact angle. The specific calculation parameters are as follows: The droplet diameter is...

24 January 2021 1,020 5 View

Mysterious line across SDS gel?

Does anyone have the similar issue? A line across the denature SDS gel shows up after staining with Coomassie blue and there are many lines in every lane if you take a closer look. This gel had 15...

07 January 2021 5,610 4 View

How can I calculate packing density of particles by fomulas or softwares?

I have all data of particles, such as size distribution, or numbers. Is there any way that I can calculate the packing density of these particles? Assume that all particles are circular.

05 January 2021 4,272 2 View

After cellulose is regenerated in water, a cellulose hydrogel is formed. I want to know if there is crystallinity inside the the hydrogel?

After cellulose is dissolved and regenerated in water, a regenerated cellulose hydrogel is formed. I want to know if there is crystallinity inside the hydrogel, or it will not crystallize until it...

04 January 2021 7,466 4 View

How can I fix the density of system in coarsed grain simulation?

In the process of obtaining the nonbond potential of the Coarse-grained(CG) model, I need to simulate the CG model mapped from the conformation of all atom(AA). AA simulation process is...

02 January 2021 3,643 1 View

How to export Mass and Stiffness matrices using Ansys Workbench?

Hello, I am trying to export Mass and Stiffness matrices using Ansys Workbench via Modal analysis modular, with APDL commands inserted. However, there is no .matrix file generated. Could anyone...

17 December 2020 1,196 5 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 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

MD MOE RMSD

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

07 August 2021 0 0 View

MGL tools

20 June 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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View