Tools for Quantum Mechanics (DFT Calculation)?

Please tell me tools for Quantum Chemistry/Quantum Mechanics DFT Calculation studies. Software for Windows and Linux platform, free and commercially available.

01 February 2017 6,723 3 View

How to find HOMO and LOMO using semi-empirical level ?

I have to find out HOMO and LOMO values using semi-empirical level with use of PM6 method in Material studio? Because in Material studio VAPM base calculation not gives the HOMO and LOMO values.

07 August 2016 6,290 2 View

How to find Heat of Formation of any metal oxides using bioinformatics or Insilico tools ?

Heat of Formation of Metal oxides using insilico tools or software?

07 August 2016 9,053 1 View

Amino Acid adsorption ?

I am dealing with amino acid adsorption studies using MD simulation(gromacs), which type of analysis i have to do? And how to display g_rama graph in gnuplot ?

02 March 2016 6,866 0 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...

02 March 2016 5,774 0 View

Is there any tool to predict antigenicity-immunogenicity of a protein sequences?

Can anyone recommend any tool to determine the antigenicity, immunogenicity of a protein sequences?

31 December 2015 2,725 14 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...

09 October 2015 4,106 0 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...

09 October 2015 4,063 0 View

What is an In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...

08 September 2015 1,893 2 View

Scf iterations not converged in 50 iterations error: dmol3 exiting fail?

08 September 2015 9,532 1 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

MGL tools

20 June 2021 0 0 View

How climate change will influences human and animal behavioral change?

The role of climate change influencing the human behavior as well as economics interest

01 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 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

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Does the pressure(-600 mmHg) affects pH?

When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...

03 March 2021 4,892 5 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View