Autocorellation function - how is compute existance of hbond in GROMACS?

GROMACS version: 2018.4 GROMACS modification: No I have a question. I want to know one thing. How is computing autocorrelation function, because I am not sure about something. I try to calculate...

07 February 2021 9,525 1 View

What are the limits of determining metastability in the brain?

What are temporal limits in determining brain metastability? In other words, how long does the minimum length of the scan segment using fMRI have to be for the result to be of any value? I'm...

07 February 2021 2,380 2 View

Ansys Fluent- Velocity Inlet/ Pressure Outlet/ Symmetry/ Wall- how are the BC formulated from the viewpoint of mathematics?

Hello, I went through the Fluent Theory Guide and other Ansys learning resources, however I couldn't find the answers to the following issues. Let's discuss the problem on the example of a...

01 January 2021 1,686 3 View

Does Fluent/CFX use Reynolds-averaging when the viscous model is set to Laminar? What about icoFoam?

Hello, this question is not as trivial as it may seem. The Laminar model in Fluent/CFX is pretty stable even when the physics are not laminar at all (internal flow, Re=20k, bifurcations/pipe...

23 December 2020 4,848 3 View

How to measure volume per lipid in Gromacs?

I have a question. I want to measure the volume per lipid. I built a membrane with water and run the simulation for 300 ns. To measure the volume per lipid I used a .gro file from the simulation...

22 October 2020 2,282 3 View

Can I use repeated measures ANOVA for within-litter design developmental experiments?

I am planning a developmental experiment where I will treat neonatal mice and then I will perform test after they reach adulthood. I plan to use within-litter design as follows: I will use 12...

07 October 2020 8,539 13 View

How to compute the order parameter for the last carbon in lipid tail in membrane GROMACS?

01 August 2020 5,756 2 View

SAFT90 soccer match simulation protocol - how can i find audio record?

I am interested in simulating a soccer match using the SAFT90 protocol. While reading the papers that have used it, I understood that an audio track is required. Can anyone address me to where I...

20 March 2020 759 2 View

How can I learn parametrization by myself in molecular modelling?

Is it possible to learn parametrization by myself? Do you know some good books, videos about that? I found that https://www.ks.uiuc.edu/Training/Tutorials/science/ffTK/fftk-tutorial.pdf but I...

01 March 2020 8,688 4 View

How to apply DAPC (adegenet) on Geometry morphometry data?

Do you have some suggestions about how to apply DAPC (adegenet R package) analysis on the Geometry Morphometry dataset? The dataset contains 12 morphometric points characterized by XY...

09 February 2020 1,690 2 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

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

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

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

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

Do I need to strip the PVDF membrane before staining it with colloidal gold?

Dear Colleagues, After running Western blot on PVDF membrane and detection using ECL, I would like to stain my PVDF with colloidal gold to be able to allign the ECL image with total proteins on...

02 March 2021 7,829 3 View

I am interested in medicinal chemistry field, which books are highly recommended to learn from?

I am at the beginner level in drug design and drug discovery, and I am interested to learn more about this field. Which books are highly recommended to start from and gives me all essential...

02 March 2021 8,437 2 View