Can any one able to make me clear an understanding about the molecular simulation analysis?

More Janaranjani Dhanapal's questions See All

Does anyone knows the Scientist who is working onFungal metabolite for insect control?

Dear researchers, Kindly suggest any good scientist working on fungal metabolite for insect control..... If you have any interesting article or review, please share it..

19 August 2023 775 0 View

How to calculate percentage of elements in alloy using atomic absorption spectroscopy?

I have taken atomic absorption spectroscopy for nip alloy, I got the amount of nickel present in the given 12 mg of sample is 35.01 mg/l, I want to calculate the percentage of nickel and...

10 November 2014 2,162 4 View

Any crop/plant phenotypic plasticity index ?

I am looking for one good paper that tells the equation for phenotypic plasticity index. I know what phenotypic plasticity means but willing to calculate its index in my soybean for quantitative...

31 October 2014 1,697 6 View

How is plant phenotypic plasticity index calculated? Equation please ?

As you know, the phenotypic plasticity is most widely studied in truss rather than in crop plants. Does anyone know how plasticity index should be calculated for phenotypic data derived from...

29 October 2014 9,490 7 View

Which roots absorb more water and nutrients ?

In plants is it the short dense fibrous or long narrow taproots that absorb more water and nutrients needed for plant growth ?

25 October 2014 3,321 4 View

Does anyone have some experience with using SAS PROCMIXED for BLUP analysis?

I am planning to use SAS PROCMIXED for BLUP analysis and the experimental design is RBD. I am aware that genotype can be used as fixed effect while using PROCMIXED alone but i would like to know...

29 September 2014 2,606 4 View

Whether chlorophyll traits are good for measuring drought tolerance ? If so which one is best among them in field for large populations ?

So does anyone know among various chlorophyll traits (Chlorophyll A, Chlorophyll B, Total Chlorophyll and Chlorophyll A/B ratio), is there any one best trait that can be used for measuring drought...

10 September 2014 2,530 23 View

How do I find the X-ray depth profile in a metal?

I want to know how much depth X-ray can penetrate through a metal in the XRD measurement. Is there any software to find how much x-ray can penetrate.

06 September 2014 1,882 4 View

How can I support the XRD result of a metal alloy with FTIR result?

I have taken XRD for my Ni-Sn alloy and I have also studied FTIR for Ni-Sn alloy. Now, I want to support the XRD result with FTIR, so can any one help me in doing this.

07 August 2014 8,158 6 View

How can I save images generated in a looping matlab program?

I have written codes for generating series of patterns using matlab. I want to save the images generated in each loop indexed with the looping variable. I tried concatenation of strings but it...

16 February 2014 2,698 3 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

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

How to Import Blade geometry from CAD file in ANSYS design modeler?

Hello. I have the geometry of a blade in CAD file (stp) and I want to prepare the blade for meshing with turboGrid. I must import this file into designModeler and then transfer to the...

27 July 2024 356 3 View

Jürgen Weippert

If you want to learn about the methods, the textbooks by Jensen or Cramer on computational chemistry would be good starters.

If you are looking for software packages with specific abilities, here is a lengthy list with a series of key parameters:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

Abdelghani Mohamed Krallafa

This assumes you have already performed your M. D. Calculations, What type of M. D. software are you using ? what can be the system you're investigating? what are the main properties you want to focus on? ...