What is the difference between fermi energy from DOS and Bandgap from HOMO-LUMO?

Hi. What is the difference between fermi energy from DOS and Bandgap from HOMO-LUMO? Should they both be same? relatively in my work the fermi energy calculated from DOS is double the bandgap...

06 July 2019 6,065 6 View

Is it possible to have LiC5 combination in case of Li ion adsorption on cathode material?

Hi. I am calculation adsorption Li ion on carbon surface. I find Li ion is adsorbed effectively on the surface forming LiC5. Also on modifying the carbon atom assembly by doping N and H, the...

04 May 2019 7,495 2 View

How to roll a 2-D sheet to 1-D tube?

Dear all I am working with 2-D sheets similar to that of graphene and BN sheet. I want to roll this sheet to 1-D tubes. Unlike graphene, they do not roll to sheets on optimization. Is there any...

31 December 2018 1,110 0 View

What charge and multiplicity should be used for Heme-Oxygen complex while optimizing using gaussian?

I want to optimise heme with oxygen molecule using gauissian. The Heme B structure with imidazole as one axial ligand and oxygen as another is used here. What should be the spin state of Fe here...

10 November 2018 1,096 0 View

What are the allowed electronic transitions that can be calculated from NBO analysis?

08 September 2018 8,019 4 View

What are the allowed electronic transitions that can be calculated from NBO analysis?

08 September 2018 9,688 3 View

What is the hybridization of Fe metal atom in heme with two axial ligands?

What is the hybridization of Fe metal atom in heme with two axial ligands? and what will be the hybridization with one axial ligand? How to calculate it? Thnak you

08 September 2018 7,194 3 View

What are the bonded parameters of fluorine molecule in OPLSAA ff for gromacs?

I want to add the bonded parameters for fluorine molecule in oplsaa ff. I find a term kb in the ffbonded.itp. How to obtain that value for F-F molecule?

06 July 2018 9,600 2 View

What will be the charmm script for SMD simulation of a dimer?

Hi. I wan to perform a steered MD simulation on a protein dimer. I would like to get some assistance in framing the charmm script for the pull code. The system consists of a dimer protein (Chain...

05 June 2018 4,001 3 View

How to analyse a Cluster.xpm file generated using Gromacs?

Hi I have simulated a protein for 100ns and the cluster analysis is performed. The xpm file is converted to eps. How should I read a cluster output and what does it infer. I have performed...

04 May 2018 8,139 6 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

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

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 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

Is There Any Feasible Method To Test Fluorescent Compounds Other Than Fluorescence Spectrometers ??

Is There Any Feasible Method To Test The Efficiency Of Fluorescent Compounds Other Than UV Spectrometers ? Suggestions Would Be Appreciated !

02 March 2021 5,785 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

Any research papers for extraction of nutrient deprivation on macroalgae? Analysed by HPLC-UV and GC/MS. Possibly from macroalgae genus Rhizoclonium?

I am doing my thesis on the nutrient deprivation on the macroalgae Rhizoclonium sp. I will be analysing the levels over a period of roughly 5 days by HPLC-UV and GC/MS. I will be using seawater as...

28 February 2021 6,477 1 View

What is the difference between genotype and haplotype data in the ped format?

Hi everybody In the ped format for genotype, alleles of any SNP are represented by two columns (one for each allele, separated by a space). Is a column sufficient for the haplotype to...

27 February 2021 1,965 1 View