Questions tagged [forcefields]

Questions related to forcefield development and use in matter modeling.

4 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
8 votes
0 answers

DIY molecular dynamics for Xenes on crystal surfaces; where can I get applicable open-source force field parameters that I can use in my scripts?

The linked question(s) below describes a DIY project to simulate how Xenes (honeycomb nets of atoms like graphehe) behave on single crystal surfaces. Behaviors include rotation, strain, and heigh ...
uhoh's user avatar
  • 1,894
5 votes
0 answers

Reference textbooks for calculating pressures/stress/strain/tensors?

Is there a good reference textbook for calculating pressures/stress/strain/tensors in materials - vapor, liquids and solids? Pure physics is fine, but it would be a bonus if it also included force-...
B. Kelly's user avatar
  • 4,306
3 votes
1 answer

Include Li+ in force field for Molecular Dynamics

I want to perform some MD including Li+ ions. Specifically I am interested in Li-TFSI (aka Lithium bis(trifluoromethanesulfonyl)imide). I tested both the ATB repository and LigParGen and neither can ...
Marco Di Gennaro's user avatar
2 votes
0 answers

Re-parametrization of force fields in LAMMPS

I am interested in trying to re-parametrize existing force fields in LAMMPS (let's say ReaxFF or MYP0) but I am not able to find any clear tutorial or information on how to do so. Do you know of good ...
Paul Logan's user avatar