We do my DFT calculations on sugar+lipid systems give CPHF error?

I am doing DFT calculation on sugar lipid system. The command I used is "#n opt freq=noraman b3lyp/6-311++g(d,p) geom=connectivity scf=qc". I get error message as below: LinEq1: Iter=992 NonCon= 1...

31 December 2014 8,398 7 View

What is the best method for calculating diffusion of lipids in bilayer via simulation?

I am trying to calculate lateral lipid diffusion via simulation in the xy direction . The method I used to calculate the diffusion is by calculating the gradient or slope of plot of MSD (mean...

07 August 2014 2,692 2 View

How can I calculate hydrogen bonding from simulation?

I would like to calculate Hydrogen Bonding (HB) interaction from simulation a simulation. Let's say I have two molecules (molecule A and molecule B) with several OH groups in each molecule. At...

06 July 2014 2,007 10 View

How can I determine bilayer thickness and d-spacing from simulation?

I would like to determine bilayer repeat distance (d-spacing) from a simulation of a bilayer in water. This bilayer has water layer at the top. Followed by two monolayers and another single water...

06 July 2014 625 4 View

How do you find the average vector for lipids in bilayers?

I have simulated a lipid bilayer. The trajectory has about 20000 frames. Each frame contains 128 lipids where 64 lipids reside in the upper layer and the rest in the lower layer. I want to...

05 June 2014 6,828 4 View

Any suggestions for finding fitting function?

I am trying to fit a correlation function as attached in this post. Normally, single exponent function is used to fit the function. Since this plot has negative range, single exponent function...

11 December 2013 6,856 17 View

Can anyone help with anisotropic and semi-anisotropic pressure couplings?

In literature, there are some bilayer simulation work apply anisotropic pressure couplings. Whereas, some use semi-anisotropic pressure couplings. Technically I know what these pressure couplings...

10 November 2013 2,790 1 View

Can anyone advise on a model for atomistic simulation with a water layer in between two bilayers?

Recently, I had an idea to simulate hydrated bilayers. The model that I am interested on is a double bilayer with a water layer in-between the bilayers. Something like (bilayer-water-bilayer). I...

10 November 2013 5,717 5 View

I would like to know the meaning of "axial diffusion" of lipids in membrane bilayer?

Lipids in membrane bilayer do exhibit few types of motion, e.g: rotational motion, translation motion, vibration and so on. But I am quite unsure how the motion would like to be for axial diffusion.

08 September 2013 3,827 5 View

Does anyone gave experience with auto correlation function plot giving negative values?

I am simulating a bilayer and intend to calculate some dynamical properties. I tried to calculate the relaxation time for the chains in the hydrophobic region. For this I choose a vector along the...

06 July 2013 1,017 2 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

what is the simplest definition of ion exchange capacity

What this unit identifies for the ion exchange capacity ca. 0.92 meq. g-1. I am a newcomer in the membrane area. I just started. I highly appreciate your help

08 May 2021 0 0 View

How to separate water from glycerol solvent in a solvent recovery vacuum distillation column?

I am currently doing my third year design project. I have been assigned to design a glycerol recovery column in vinyl acetate monomer production. The process unit before the recovery column is an...

01 March 2021 9,525 4 View

What is the state of the drug inside solid lipid nanoparticles (SLNs)?

I am a little confuse with the mechanism of solid lipid nanoparticles (SLNs). The main point of encapsulating drugs into SLNs is because some drugs have low solubility in water. Therefore, SLNs...

01 March 2021 3,703 3 View

Why is the sum of the elements in a row in a Q matrix equal to zero?

When explaining substitution models, the substitutions are expressed as Q matrix. Why is the sum of the elements in a row zero?

28 February 2021 3,864 3 View

Dapi fluorescence protocol for colon cell lines ?

28 February 2021 2,534 2 View

Does different dilution factors affect negatively on NH3 reading ?

I have a sample of treated water sample & asked to obtain ammonia conc. in sample using a machine with 5-25 ppm detection range. However, upon testing with different dilution factors, all...

27 February 2021 8,483 3 View

LEDs on Vis Light photo degradation of MB water sol via N doped TiO2 in a mini flume?

Good day to all, I have no experience with light emitting diodes. I am building a glass mini flume to demonstrate the photo degradation of Methylene Blue in water running over self cleaning...

26 February 2021 4,026 5 View

How to model Supercritical water gasification (SCWG) process in Homer software?

Hi everyone How to model Supercritical water gasification (SCWG) process in Homer software?

25 February 2021 4,075 1 View

To date, according to health authorities, 30% of the population's diseases are initiated by drinking water pollution. Do you know this problem?

The main studies are as follows: * regular and timely receipt of information about the state of the environment using automated systems (stationary and mobile); * operational analysis of the...

23 February 2021 912 5 View