How to measure the cavity present in an organic molecule ?

Dear researcher, I wish to learn how to measure a cavity or cavity like arrangements present in an organic molecule. For proteins, many more online websites and softwares were available to...

07 August 2019 773 3 View

How to create gaussian input file for an organic molecule with metal ligand?

Dear Researchers, I am trying to find how a metal atom interacts with an organic ligand taken and to find its applications towards metal sensing. In this regard, can anyone tell me the different...

03 April 2019 2,111 3 View

Information required about Crystal and Materials studio softwares to study material properties?

May I request any of our research gate mates to tell me the details about the Crystal 09 and Materials studio softwares which are required to calculate material properties? Give me the detail...

05 June 2018 9,198 0 View

Gaussian error termination while doing PBS freq calculation, can anyone help to overcome this?

Dear all, I tried to run Gaussian calculation for Graphene layer from the test file and have successfully optimized it. While I try to calculate the frequencies and other orbital analysis...

04 May 2018 9,953 1 View

PBC calculations are meant for solid state calculations instead of gas phase of any molecules or only crystalline materials?

Dear all, I have a basic clarification regarding PBC calculations. Generally when we perform Gaussian calculations it will be in gas phase. My question is that PBC calculations meant for crystal...

04 May 2018 8,026 1 View

What is the method to obtain bond lengths and bond angles from powder xrd data?

Dear all, I am working with powder samples which are synthesized and some were purchased directly. In this regard, I use Gaussian 09 software to find optimized parameters like bond lengths and...

07 August 2016 3,242 10 View

How to complete dual dihedral PES scan simultaneously with having redundant coordinates?

Hi all, I have done previously PES scan by simultaneously rotating two dihedrals and have got the gaussian scan grid. Now, I wish to know that using opt=modredundant I have tried to run scan again...

06 July 2016 7,757 4 View

How to overcome this problem in sharing number of processors of a cpu?

Dear all, I am using a serial version of Gaussian 09 in my institution. In this regard, I want to share multiple processors for my optimization, when I am trying to do so while submitting the job...

06 July 2016 6,437 1 View

How can I overcome negative frequencies that occur during Gaussian calculations?

How can I overcome negative frequencies that occur during Gaussian calculations?.

07 August 2015 3,684 4 View

Can anyone kindly suggest how I can calculate the thermodynamic properties for a molecule?

Which software helps us to do the same?

02 March 2015 8,286 11 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

Chlorinated organic formation in odor control scrubbers using hypochlorite?

I'm involved in a study of odor control technologies for municipal wastewater treatment plant. One of the control options involves a chemical 2-stage (acid/alkaline) packed bed scrubber. The...

03 March 2021 3,661 2 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 effect of different colours of light (white, red, yellow, blue etc.) on the rate of photosynthesis? If yes, why?

Light is inevitable for the process of photosynthesis reaction. Naturally sunlight plays the vital role for this process. Light may be of different colours like white, red, yellow, blue etc....

02 March 2021 7,890 2 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

Ester cleavage conditions?

Hi all, I need to cleave the ester in Ethyl 2-amino-1H-imidazole-5-carboxylate to make the carboxylic acid and retrieve the product from solution to use in downstream applications of linking to...

01 March 2021 8,766 3 View