How to insert a molecule into periodic system using Material studio graphical interface for DMOl3?

Hello Dear Fellows, I am trying to insert a benzene molecule to a periodic 4 x 4 (111) single graphene layer (20 angstrom vacuum ). The optimized structure of graphene layer are given Fig.1...

06 July 2019 9,933 1 View

How to compute formation energy?

Hello In the attached file I mentioned functionalized graphene. Here I attached CH2Cl group to graphene by replacing one H atom of graphene ring. Now how I compute formation energy for this...

05 June 2019 7,864 2 View

Why X give negative value in dye adsorption?

Hello Dears In my dye adsorption experiment the calibration curve is y = 0.046x + 0.018. Now if the absorption value i.e. y = 0.005 for certain concentration it give me the negative value of X. My...

31 December 2018 7,561 3 View

How to use other solvent instead of Default solven in Gaussain-09?

Hello Dears I am computing solvation energies of Li+ ion (Li+ interaction with benzoquinone in Li-ion battery). I am using SMD model and want to use solvent=ethylenecarbonate but in Gaussian...

09 October 2018 5,020 4 View

How to use THERMO.pl with Gaussian 09 code?

How to calculate thermodynamic properties at different temperatures from Gaussian hessian output file using THERMO.pl script???

08 September 2018 8,758 0 View

What is your perception on using visual analysis or quantitative approaches to evaluate data from single-case research designs (n of 1 trials)?

Results of single-case research designs (i.e., n-of-1 trials) are often evaluated by visually inspecting the time-series graph and computing quantitative indices. A question our research team is...

03 March 2021 687 1 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

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

Is there any available free access High Performance Computing (HPC) servers with GROMACS?

I would like to run a Molecular Dynamics (MD) simulation using GROMACS in a high-performance computing server. Is there any freely available one out there? If yes, please do not fail to make...

16 February 2021 2,593 3 View

Can I use the CHARMM GUI input files for Gromacs in HPC?

Good day everyone! I am a Biochemistry undergraduate in the Philippines and to be very honest, we have no background in bioinformatics since we really focused on wet lab techniques + theory. Due...

15 February 2021 3,422 4 View

Infinite order of Laguerre?

If Lmn(x) is the Laguerre polynomial of order m and degree n Is there a means of computing Lmn(x) for 1) m goes to infinity 2) n goes to infinity

08 February 2021 6,320 4 View

What is the nature of this algorithm?

What is the kind of this algorithm; Input : square matrix Objective function = minimization of total movements cost of matrix based on permutative manner Constrains : Lower and upper bound of the...

04 February 2021 2,050 3 View

Do have new reseach that you wish to publish a chapter on for free: Areas now Blockchain and cooperative computing?

03 February 2021 4,497 6 View

Import macro code In Ansys Mechanical APDL

How To Import macro code In Ansys Mechanical APDL

01 February 2021 0 0 View

Import macro code In Ansys Mechanical APDL

How To Import macro code In Ansys Mechanical APDL

01 February 2021 0 0 View