What is the best software to study the molecular dynamics of the adsorption phenomena of pollutants on activated carbon surfaces?

More Mohammed El Amine Benmalti's questions See All

Frequency calculations with gaussian03?

I want to caculate the frequency of the L-alanine in water i'm using gaussian03 with 6-31G++d, but it didn't work (link died). anyone can help Thanks

03 April 2017 2,793 3 View

Can anyone help me in resolving the matrix to calculate the energy levels with Huckel methods ?

Anyone can help to calculate with Huckel methods the matrix that gives the energies of the pro penal c=c-c=o

03 April 2015 5,116 4 View

How can I find the find transition state?

How to locate the transition state of acetic acid dimer using gaussian 03 with MP2 level of calculation and 6-31Gd basis

02 March 2015 6,002 11 View

Are you interested on amino acid ?

Hi Im working on the alanine and its zwitterionique form in gaz phase and in soltution (water). Im using gaussian 03 to search the transition state and to calclate vibrationnal spectra. So i just...

01 January 1970 7,941 2 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

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

Illustra™ MicroSpin™ G-25 columns what it is used for?

Hello, We found three packages of Illustra™ MicroSpin™ G-25 columns in the cabinet of an unused lab. They are very old but have never been opened. I have never used this kit before, and I couldn't...

25 July 2024 4,927 3 View

Frank Römer

It is not a question of the software, here you can use LAMMPS (http://lammps.sandia.gov) or Gromacs (http://www.gromacs.org) for example.

More crucial are the interaction potentials you incorporate!!

Mohammed El Amine Benmalti

Thanks for your answer Frank

I want to incorporate a Lennard Jones potential do you think it can work

Mallikarjunachari G

Materials Studio is a good software for modeling of molecular structures. LAMMPS is suitable for running simulations.

Ali Al-Matar

Accelrys materials studio is an excellent choice in my opinion. LAMMPs is a good choice if you can handle command line well.