LAMMPS scripting question: I have long molecule that has a carbon backbone. I want to fix one end of the molecule and pull on the other end of the molecule and calculate the pressure tensor step by step.
Dear Aniruddh Vashisth ,
For example we have three groups in our LAMMPS simulation:
group firstpolymer type 1
group secondpolymer type 2
group pore type 3
then you can fix one group by using this command (I'm gonna fix second group):
fix 2 secondpolymer setforce 0 0 0
then when you're satisfied with equilibrium or anything else you can unfix it like this:
unfix 2
Please be careful, the number in front of unfix is the number of corresponding fix command not the group type.
Obviously, you can use setforce command for pulling the other end. Please check the velocity command too.
I hope you find it useful.
Good luck.
Thank you Mohammadreza!
I am trying to work with PCL thermoplastic under pressure and elevated temperature For my process I need the PCL to be at correct viscosity. How can I find the relationship between PCL state...
10 November 2018 8,623 2 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
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
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
When I conducted the degassing experiment using decompression under anaerobic condition(and I used ferrous based chelating agent), the oxidized ferric were observerd. So, could you tell me the...
03 March 2021 4,892 5 View
We use reactive sputtering process to make aluminum nitride film, and want to make c-axis aluminum nitride film on a silicon substrate, but the crystal orientation cannot be seen with...
03 March 2021 7,975 3 View
Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...
02 March 2021 2,431 3 View