What are the relevent Packages in R for Mann-Kendall test for lack of trend in block averages and variance of these block averages?

Hello Everyone, I have a time series of osmotic pressure values from MD simulation. I have discrete block average values from these time series. I would like to perform Mann-Kendall test for the...

03 April 2018 499 1 View

Possible PMF of polymer converting from stable state A to stable state B?

04 May 2016 9,692 1 View

What is the open channel conductance of BMIM-Cl?

01 February 2016 1,909 1 View

Which is more accurate approach to calculate ionic current in DNA translocation simulations using GROMACS ?

I am studying translocation of dsDNA poly(AT)45 via graphene nanopore at 0.1080 V/nm electric field in 1 M KCL solution. The production run is performed in NVT ensemble using Nose-Hoover...

05 June 2015 5,108 5 View

Is it true that octamer DNA sequences always crystallize as A-DNA ?

02 March 2015 3,015 7 View

Why sometimes Planar molecules lose planar geometry after MOPAC optimization ?

I am trying to optimize a pair of planar molecules interacting with each other (in a plane) by 2 Hydrogen bonds ( 2 O-H...O hydrogen bonds) using MOPAC2012 package on Linux. During PM7...

11 December 2014 315 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

Which is suitable for use with Python? MySQL or SQL Server?

Which is suitable for use with Python? MySQL or SQL Server? What is your suggestion?

01 March 2021 3,422 3 View

Can Ethovision store the generated data and video recordings directly to NAS system?

The size of data generated by Ethovision is huge. Having NAS system for data storage seems to be a good option, I am wondering whether Ethovision can directly store the data to the NAS system...

27 February 2021 6,350 2 View

High aspect ratio hexahedral mesh optimization solver?

I am interested in evaluating mesh optimization solvers that converge to high aspect ratio unstructured hexahedral grids. In other words, I am interested in a solver that optimizes warpage,...

26 February 2021 7,279 2 View

How to interpolate from a time-series database ?

Hi, I am having trouble with a problem, in the field of Optimal Control and the generation of optimal time-series. Let's consider a system, whose dynamics are represented by dx/dt =...

24 February 2021 9,105 2 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View