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

More Tobias Mongelli's questions See All

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 4,430 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 6,319 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 9,792 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 9,531 3 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Polymer composites suddenly solidifies?

I am making polymer composite by solvent mixing method. When I am trying to add filler solution in polymer solution it quickly get solidified. How to make them then uinform? It doesn't give time...

03 March 2021 7,540 4 View