Abhay Vincent

14 Questions 15 Answers 0 Followers

Questions related from Abhay Vincent

What is the best approach to equilibrate individual structures and combine them in a MD simulation?

I want to perform a MD simulation in LAMMPS for a water droplet impacting a rough Copper surface at an assigned velocity and then nucleate this droplet into ice. I have made the droplet...

14 March 2023 8,535 3 View

How to combine Forward Flux Sampling method with LAMMPS?

Hello all, I'm trying to understand how we can combine the Forward Flux sampling method with LAMMPS to obtain ice nucleation rates using mW potential of water? I do not understand if this is...

24 October 2022 9,182 2 View

Spring Constant and Speed determination in Fix SMD?

How is the value for the spring constant (force/time units) and velocity (distance/time units) determined for any Steered Molecular Dynamics simulation? Is there an exact science behind it or is...

20 September 2021 8,970 1 View

How can fix SMD be used to calculate adhesion in LAMMPS?

I am trying to simulate an ice adhesion test in LAMMPS using fix SMD. By assigning a pre-determined spring stiffness and control velocity, I am able to achieve delamination of the ice from the...

16 August 2021 886 0 View

How can you determine that homogeneous nucleation has taken place in LAMMPS for coarse-grained models?

I am currently performing coarse-grained MD simulations in LAMMPS using mW potential for water. I initialize the water model at 273K, equilibrate for 50ns followed by a quenching process from 273K...

15 July 2021 10,060 5 View

What is the best method to apply a tensile force on a block of ice 1h in LAMMPS to detach it from the substrate?

I have created an Ice 1h structure and created an adhesive bond with the substrate in LAMMPS. Now in order to replicate an adhesion test, I need to detach it using a tensile force that pulls it...

07 April 2021 2,975 2 View

How can two structures be brought together to form an adhesive bond in LAMMPS?

I have a pre-equilibrated Ice 1h structure at 250K. I also have an Aluminium substrate which is 10 Angstroms below it within a simulation box. With the potential defined for structures (TIP4P for...

19 March 2021 8,694 4 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

02 March 2021 3,676 2 View

How to raise temperature in small increments during equilibration in LAMMPS?

All, I am trying to equilibrate an Ice 1h crystalline structure to 250K in LAMMPS. When I tried to do this at 250K directly, the structure lost it's crystalline shape and became disordered post...

15 February 2021 5,972 2 View

Can anyone please suggest where I can find a reference for ReaxFF parameters for PTFE(Teflon) suitable for use in LAMMPS?

Trying to simulate a ice-PTFE interaction and am unable to find a reference which actually lists out forcefield parameters for PTFE-PTFE interactions using ReaxFF or even other force fields like...

09 February 2021 9,538 2 View

Should the Ice 1h crystalline structure be lost during equilibration process in LAMMPS?

I have created an Ice 1h structure and am equilibrating it 100K in NVT ensemble in LAMMPS for a timestep of 0.25fs in 3000 steps. The potential used is TIP4P/Ice. Although the simulation runs fine...

27 January 2021 9,746 11 View

Does the REGION command affect SHAKE algorithm process directly in LAMMPS?

I am trying to simulate an adhesion test using LAMMPS on an ice-Aluminium structure and my script runs fine until I introduce a specified region on which I apply a force in the y-direction using...

08 September 2020 5,026 2 View

What is the best method to simulate an Aluminium-Ice interface in LAMMPS and defining a potential for this interface?

Apologies, if this has already been asked before here. I am quite new to Molecular Dynamics/LAMMPS and I am trying to simulate a mechanical adhesion test procedure with an Aluminium substrate with...

03 March 2020 9,168 3 View

How to determine the length of a cylindrical pipe for effectively mixing injected water with air? Is there a standard calculation?

I am trying to determine the exact length of pipe required for my rig design to help effectively mix water droplets with the incoming air flow. For calculation purposes, my water droplet size...

01 May 2019 5,469 5 View