Is there an easy way to create a Poly(Acrylic Acid) xyz or pdb structure?

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Are there dihedrals missing?

Hello, at the moment I try to simulate a 50 mer Polyacrylic Acid chain which is half deprotonated using the Gromos53a6 Force Field as a united atom model as MD simulations with Gromacs (no...

04 May 2018 4,479 4 View

Question regarding pairs and temperature coupling in gromacs?

Hello, I have two questions regarding Gromacs. I simulate at the moment Polyacrylic Acid in water using the GROMOS 53a6 Force Field. In the standard force field, the option gen-pairs is set to...

03 April 2018 6,399 2 View

Problems with Gold Water simulation on Gromacs?

Hello dear research community, I have created a Gold 111 Surface and want to simulate water on it with Gromacs. But my Problem is, that the surface is moving, how can I avoid that? And the...

07 August 2017 9,891 1 View

Direct integration vs WHAM

Hello, I am doing umbrella sampling of a 20 mer poly(acrylic acid) chain with the end-to-end distance as reaction coordinate. Now, I computed the PMF using two approaches: 1) Computing the...

01 January 1970 9,585 3 View

• What the possible Persistent Organic Pollutants and Heavy metals present in fluorspar, sediments, and water bodies around its mining area?

Approximate concentrations are require in compared with the WHO permissible limts

11 August 2024 2,723 1 View

Basis set and input instruction to calculate HOMO and LUMO using Orca for Imidazolium based organic salts?

Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...

09 August 2024 5,444 7 View

Separation of organic acids-HPLC?

Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.

07 August 2024 8,782 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

Determining the worth of a point improvement in Hamilton Depression Scale?

Dear readers, Thanks for your attention. I am wondering about the health economic problem of quantifying the value of interventions which a) prevent, b) improve symptom profile and c) ultimately...

05 August 2024 3,246 1 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

How to convert g/kg Humic acid dose to kg/ha?

I used humic acid at 0.044 g/kg soil in my pot experiment. But finally, I have to recommend kg/ha. Each pot's soil weight was 11 kg. What is the solution?

02 August 2024 7,186 6 View