How to restart simulation in Gromacs?

I tried to run a 500ns MD simulation of a protein in Gromacs. Due to power failure, my pc turned of after around 450+ ns. Now I want to restart the simulation from that point. I used the following...

13 November 2020 8,691 3 View

How to calculate RMSF per residue name vs time in Gromacs?

I have done 100ns simulation using Gromacs. To calculate the RMSF, I used the following command- gmx rmsf -f md_noPBC.xtc -s md.tpr -o rmsf.xvg -res But when I plotted the graph in excel, I found...

12 November 2020 4,663 2 View

Unexpected peak spike up at around 64 degree (2theta)?

Dear respected RG members, Recently, we tried to prepare Ni doped MgO nanoparticles using co-precipitation method. The XRD pattern of pure MgO-NPs is going well with five peaks (20-80 degree). We...

20 January 2019 6,049 7 View

Mulliken population analysis of doped oxide host lattice?

Dear respected RG members, I am doing Mulliken population analysis of Cobalt (Co) doped MgO lattice (rocksalt) using CASTEP code (ultrasoft pseudopotential). I found some strange data as...

15 June 2018 7,494 7 View

Evidence of stacking fault and Dislocation?

Dear Experts, I am trying to get information about stacking fault and dislocation based on TEM image. In the attached figure, I process the image using FFT implemented in digital micrograph DM....

18 February 2018 1,274 6 View

How can I increase the resolution of the xrd peaks?

24 July 2017 6,079 7 View

Minimize the the preferred orientation of a ceramic (cubic system) pellet sintered at high Temp.?

I have a ceramic material with a cylindrical shape sintered at high Temp. , I am trying to minimize the preferred orientation of this specimen during x-ray diffraction. unfortunately, we do not...

01 June 2017 2,818 3 View

What is the most suitable coupling agent to modify the surface of Alumina and calcium silicate (wollastonite)?

I am looking for coupling agent that give a good dispersion of the filler in polymeric matrix and a good bonding strength between the filler and the matrix

29 December 2016 8,832 3 View

Effect of wrapping the cells with foil?

If I wrapped the 12 well plates after seeding the cells with alaminium foil and put it in the incubator, would that affect the growth of the cells? or would that affect the O2 levels that reach to...

02 August 2016 9,900 4 View

How can I model rubberized concrete?

I wonder if the modeling for composite rubberized concrete will be helpful to represent the numerical results that can be compared with the experimental one.

07 February 2015 8,672 6 View

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

What are the application of Fixed points thoery in Chemistry.?

It is said that fixed point theory has lot of applications not in the field of mathematics only but also in various areas. So I am looking for applications in Chemistry only..

26 February 2021 3,533 1 View

Can I ask did any good platform or journals for learning the calcluation on the reference governors and command governor?

Recently I face some problems with the mathematical ( calculation) on the reference governor and command governor, so I need some help from you all to get which platform or journal can let me...

23 February 2021 7,746 2 View

Special issue on PLS-SEM in Mathematics. Are you interested?

21 February 2021 5,601 3 View

What is the better software for approximation of 3D surface with equations?

I have a massive of x, y, z coordinates of 2D surface in 3D space, which builded in Ansys HFSS or AutoCAD. How can I get the analitical aproximation of this surface by formulas?

21 February 2021 3,444 7 View

How can I obtain a sine function along a path with known equation?

I have a symmetric airfoil with known equation. Now a sine function passes along the airfoil equation like following figure. I want to find the sine function in (x,y) coordinate system.

17 February 2021 1,594 12 View

Does learning mathematics exclusively improve cognitive abilities?

Teaching Mathematics at school to all students is commonly justified by the opinion that it improves their problem-solving skills and "makes them smarter" (whichever measure is implied by this). I...

15 February 2021 7,391 7 View

Can we help fellow mathematicians get free ?

https://terrytao.wordpress.com/2021/02/08/a-statement-from-mathematics-department-faculty-at-stanford-and-mit/ Terry Tao blogged about this unfortunate event. Kindly share among Mathematical...

08 February 2021 1,055 3 View

Theoretical computer virology ? is still alive ?

HI Everyone! I am asking to know by you, expert in cybersecurity and mathematics, if Computer virology (the one of Cohen and Andler) is still an active field of research. That research made in...

08 February 2021 7,613 6 View

Infinite order of Laguerre?

If Lmn(x) is the Laguerre polynomial of order m and degree n Is there a means of computing Lmn(x) for 1) m goes to infinity 2) n goes to infinity

08 February 2021 6,320 4 View