How can we solve the problem of SCF convergence error in Dmol3?

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Can anyone provide me the crystal unit structure of oxides of Y2O3, Bi2O3, In2O3 and Sb2O3?

Can anyone provide me the Crystal Unit Structures (in mol2 format or in pdb) including connections in the files of oxides Y2O3, Bi2O3, In2O3 and Sb2O3.

02 March 2018 4,580 4 View

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

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

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 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

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...

02 March 2021 2,431 3 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

Krishna Pal Singh

Thanks, Crispin Cooper for your valuable words.

Shideh Ahmadi

As I know, you can optimize smearing to get converge.

Thanks Shideh Ahmadi for your interaction.

Avni Berisha

First start a geometry optimization on the molecule using Molecular Mechanics ( for example with COMPASS forcefield using Forcite Module) and use this pre optimized structure as a starting structure for QM calculation in Dmol3