How can i set active atom in materials studio?

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

How to prediction 2D to 3D aptamer?

Hello, I have a little problem. Well, right now I only have the DNA aptamer sequence. I went to see the 2D model form with DNA folding. After that, I used RNA Composer to simulate in 3D and used...

30 July 2024 6,794 0 View

May I know the exact Quartile of the journal- Advanced Engineering Materials (Wiley) for material science category?

In some data sources it has been grouped in Q1 and some shows it is Q2.

29 July 2024 4,227 2 View

Why in 2D image created by discovery studio 2021, the halogens appear as alkyl group?

In my molecule there is Chloro group at 2-position of phenyl ring, but in 2D image it appears as methyl showing no interaction.

28 July 2024 734 0 View

Can we eliminate the stress singularity at the tip of the crack by manipulating the elastic constants?

The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.

25 July 2024 9,976 3 View

Wrong out put for gmx x2top?

Dear users, I would like to simulate a zeolite structure in gromacs. I got the .cif file from IZA expanded in one direction in Materials Studio and exported a .pdb file. However, when I want to...

24 July 2024 367 4 View

What binder would be the best choice to modify glassy carbon electrode with a 2D Material like Graphene or MXene?

I am trying to drop cast 2D Materials on Glassy Carbon Electrode for Cyclic voltametry and EIS purpose. What would be best binders to use?

23 July 2024 5,776 2 View