How to implement molecular dynamics in M3GNet?

Seunghwan Kwon @Seunghwan-Kwon

11 July 2023 0 9K Report

I have installed M3GNet to do molecular dynamics,

but there aren't any manuals or guide to implement the program.

Badges
Science topic

Similar topics
Chemistry
Chemicals
Solvents

More Seunghwan Kwon's questions See All

What is the difference of one-port and two-port data in the radar signal processing?

For the radar signal processing, we can use either one port signal (ex. S11) and two port signal (ex. S21). What is the difference or pros and cons of the two methods?

20 June 2024 6,052 1 View

Can somebody find the xrd information of PDF card ??

Good morning to everybody who see this question post :) I'm looking for PDF card of certain materials I would glad if some xrd experts could help me to find those card information in pdf !!

23 April 2024 7,648 3 View

Help me to find XRD jcpds card information?

appreciate it so much if someone could help me providing the card information!!

08 April 2024 6,078 2 View

Can I use different analysis for different methods?

Hi, I am stuck in writing methodology for my dissertation, My diss is about energy literacy and I would like to use mixed methods with survey and interview. so my plan is surveying them to know...

07 February 2024 2,011 6 View

How can I analysis single-gene level abundance in Shotgun sequencing data?

I'm doing analysis with shotgun sequencing data, not 16S, from human stool sample sequenced by Illumina Miseq. Usually I do BIobakery Humann pipeline, and get results of path coverage, path...

02 November 2023 8,085 1 View

High aspect ratio is good for 1-3 piezoelectric composite?

I've been looking into 1-3 piezoelectric composites lately. I am particularly interested in the process of making them with high aspect ratio. However, I have come across conflicting opinions in...

29 October 2023 4,881 0 View

How to categorize mycorrhiza?

Does concept of mycorrhizas include arbuscular mycorrhizas or both are the same? I want to find a clear classification of arbuscular mycorrhizas/endomycorrhizas/ectomycorrhizas/orchid...

06 October 2023 7,328 2 View

MNeonGreen extinction coefficient absorbance wavelength?

Hello everyone, I'm trying to quantify the concentration of mNeonGreen by measuring the absorbance and using Beer's law (A = εcl). On the following site,...

28 July 2023 9,990 0 View

Which specific CaCO3 polymorphs do you believe they are?

I have precipitated minerals using artificial seawater and attached a SEM image of the resulting minerals. Initially, I thought they were aragonite. However, based on the XRD analysis, they appear...

16 July 2023 5,879 3 View

Is there a way to simulate gamma multiplicity in MCNP?

Hi everyone It is surely affirmative to simulate and obtain a neutron multiplicity data from MCNP using libraries such as CGMF . But is it samely possible to obtain a gamma multiplicity...

30 May 2023 8,749 0 View

Are there instances where molecules with larger molecular weights exhibit greater mobility than those with smaller molecular weights?

Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...

06 August 2024 1,495 2 View

For an in-vitro drug release study, what molecular weight cut-off (MWCO) dialysis bag is required for a 117 kDa protein?

kindly reply me. Thanking you in advance.

05 August 2024 7,727 4 View

How to start a Molecular Dynamics Simulation?

Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...

03 August 2024 3,371 3 View

Which will be the best software for the Hydration shell analysis with molecular dynamics?

I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?

02 August 2024 3,143 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out?

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...

31 July 2024 781 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View

How to restart MD without using checkpint file in GROMACS?

Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar

29 July 2024 3,084 8 View

AutoGrid and Autodock 4.2.6 window opens for 1 second then closes and there is no output files?

Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...

28 July 2024 2,136 4 View

How to prepare a molecule for molecular dynamics calculations?

If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...

28 July 2024 673 3 View