In plumed, is it possible to access the atoms index (for a given CV) in bias section?

How can we access the information on the atom indexes involved in a given collective variable. I can see that it is possible to access this information in colvar and analysis classes. But is it...

03 April 2019 7,112 2 View

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1. What should be non-bonded interaction parameter for the atoms of the wall? 2. How to ensure its correctness? Thanks

10 November 2016 6,314 0 View

Reduction in speed while using ReaxFF forcefield on LAMMPS. Is there any specific reason for this?

03 April 2016 2,106 6 View

How can I calculate triplet correlations using CUDA?

A simple GPU algorithm for finding triplet correlations accelerated on CUDA. Please follow the link.

04 May 2015 2,798 0 View

How to put distance constraint between two groups of atoms in LAMMPS package?

I have two groups of atom of moving particles. So how can I put the distance constraint, without making them rigid.

02 March 2015 5,582 0 View

What are the two oxidation states of sulphur in sodium thiosulphate?

Please explain with proper reasons... Thanks.

01 February 2015 6,561 7 View

How to draw a cone along a given vector?

please explain .

01 February 2015 5,894 0 View

What are the two oxidation states of sulphur in sodium thiosulphate ?

In thiosulphate, two sulphurs have oxidation state of -2 and +6. (as per suggestions). Sulphur bonded to three oxygen is considered to have +6 (Sulphur A) and other sulphur has -2 (Sulphur B)....

01 February 2015 4,298 7 View

How can I make a conical selection in vmd?

What are the general equations for a conic selection. I want information about the atoms present in a conic volume of given radius and height. Please explain.

01 February 2015 1,690 3 View

Why neighbour list is not building on GPU in LAMMPS ?

01 February 2015 3,596 1 View

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Do anyone here can help us in the field of molecular docking?

We have synthesized various metal complexes with different environment around the metals. Now to see the application of synthesized complexes we need this study also. we are also interested in...

01 March 2021 1,899 2 View

How to simultaneously perform multiple biochemical assays?

I am a research scholar working on heavy metal stress on plants. I will be doing biochemical characterisation( protein, carbohydrate, proline, antioxidant enzymes and many more assays) at interval...

01 March 2021 6,999 3 View

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View

Distribution of particles in metal matrix?

How would define the "good" and "poor" distribution of particles within the matrix. Is there a quantitative solution to assess the distribution of the particles, which then having denotation of...

28 February 2021 7,397 8 View

Can anyone help me with the administration of the "Mind the Gap" Scale for satisfaction with transition to adult care?

We are working on a study focused on adolescents' transition to adult care and are looking for a validated measure for satisfaction with the transition. So far the only measure that we have came...

28 February 2021 2,338 1 View

How can we simulate an hyperelastic-viscoelastic behavor with Ansys APDL?

I am working on modeling and simulation of biomecanical material behaviour, I have succeded on simulating skin using anisotropic hyperelastic material, on APDL and in our lab's finite element...

28 February 2021 552 3 View

How to find the right number of integration points in second order 3d finite elements?

I am familiar with finite element simulations and numerical schemes like the Gauss Legendre quadrature. I also know that the Gauss integration yields exact values for polynomials up to degree 2n-1...

27 February 2021 6,818 3 View

Which transition metal salt precursor is best for doping? Why?

I would like to synthesize a transition metal doped TiO2 via solgel method. Hence, I would like to know which metal salt precursor to choose among Chloride, Nitrate, and Sulphate. A clear...

27 February 2021 4,285 3 View