In lammps how to analysis the outfile bonds.reaxc . which tool can be used for analysing the reaxff output file?

More Suganya Suresh's questions See All

Will it be possible to get IC:50 if we target cancer cell line with antibody drug conjugate (ADC) that have 50% less antigen positive cells ?

Is it possible to attain IC50 if my target cells have less than 50% antigen expression ? For example: Cancer cell line XXX is showing 35% of expression of cell surface antigen YYYY, if i...

04 February 2021 2,711 3 View

How to give noncollinear magnetism terms in INCAR for Double helical magnetic ordering in VASP?

Usually, the magnetic moments of noncollinear tags in the INCAR file look like MAGMOM = 0.0 1.0 0.0 if the atom has 1 unit of the magnetic moment along the b axis. But if we consider the magnetic...

19 November 2020 8,061 3 View

What will be the impact on Socio-Economic activities of man after the end of COVID-19 Pandemic?

I am very much thankful of the experts, researcher, and thinkers for very thought full discussion on my previous question on Role of Geography on COVID-19 Pandemic. Now I am keeping another very...

19 October 2020 6,552 4 View

Can someone let me know the best SiRNA along with negative controls for silencing NEAT1 in human breast cancer cells. Company and price if possible?

SiRNA for NEAT1 knockdown in breast cancer cells

05 October 2020 9,723 1 View

I would like some guidance for my project on RECLAMATION OF CONSTRUCTION MATERIALS FROM INDUSTRIAL SLUDGE?

I request the professionals in this to please help me in my project which i am doing in my final year. I'd be very grateful even if its just a bunch of research papers or websites that your...

27 August 2020 3,863 2 View

I am keeping the Question for discussion, What is the role of Geography in the study of COVID-1 pandamic?

Please give your opinion and suggestions

10 August 2020 3,990 19 View

Suggest some journals for research proposal?

I have selected the topic Drought assessment using remote sensing and GIS. Please kindly recommend some journals for better understanding the topic.

15 June 2020 3,104 3 View

What is the likely impact of AI on future jobs across all sectors?

We have been witnessing the advent of AI and its rapid proliferation as an intelligent machine in many applications from driverless cars, and much more. How is the lifestyle going to change as a...

05 May 2020 4,787 41 View

What is the inference from the delocalization of P-orbital?

I have attached an image. Can you kindly explain what does it mean from the delocalization of P-orbital from the LUMO plot? I have made a statement " From the LUMO plot it is seen that the...

30 March 2020 9,796 3 View

Recent topics in GIS and Remote sensing ?

I need a topic for my Major dissertation work in the field of GIS and Remote sensing . i want to show my programming language skills also. i need current innovative topic .Can anyone suggest me...

30 March 2020 2,761 26 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

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

02 March 2021 4,569 4 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

Michal Kanski

There are some tools bundled with LAMMPS in $LAMMPSDIR/tools/reax. Other than that you have to write them yourself.

Maohua Lin

Here is good code to follow:

https://github.com/CFDEMproject/LAMMPS/blob/master/src/USER-REAXC/reaxc_allocate.cpp

Viorel Chihaia

ADF contains a nice module for the analysis of the reaxff simulations, but you might have problems reading the LAMMPS output. Lammps is integrated in MedeA from Materials Design that has also an MD analyzing tool.