I want to do the Molecular Dynamics Calculation for Olivine Phosphates, I am facing the problem while choosing the force field for my material, as I am having a few built in force field in my software library can anyone help me in this regard /
I want to know the simple exact and easy to understand scientific logic of the phenomenon involved for the water dissociation in the photo catalytic cell. Regards
31 December 2018 4,152 5 View
I am working on dye sensitized solar cell using computational techniques ,while we are calculating the adsorption energy of Triiodide on counter electrode I am thinking about how a negatively...
09 October 2018 1,154 5 View
I am modeling counter electrode material for Dye sensitized solar cell. And I just came to know from literature that adsorption energy determine the catalytic activity of the electrode material...
09 October 2018 4,392 3 View
we are trying to use different new families of material for Li ion battery cathode, I want to know the clear differences that determine a material to be used as cathode or anode for Li ion battery...
08 September 2018 9,509 7 View
I want to measure the Electrochemical activity for counter electrode in DSSC.
02 March 2018 8,981 3 View
Hello Every one I am using ReaxFF to run the molecular dynamics simulation for different systems of interest. But I am facing problem to find the empirical force field parameters for Olivine...
11 December 2017 3,466 2 View
I Want to simulate the nano tube by coordinates but it seems hard , can any one help me out in this.
01 January 1970 10,060 3 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields ( Martini 2 for PP and Martini 3 for PE, PS). We have...
08 August 2024 4,842 0 View
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
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
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
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
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I want to perform a CRISPRa/i library screening for candidate regulatory factors that affect pathogenic Th17 differentiation in PBMC. But I am wondering how to define the size of gene library, so...
31 July 2024 2,150 0 View
When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!
29 July 2024 488 0 View
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