Questions tagged [forcefields]
Questions related to forcefield development and use in matter modeling.
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questions with no upvoted or accepted answers
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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 ...
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In DFT codes, which energy is forces derivatives of?
There was a discussion in our research group recently, that I did not follow completely, but the crux was:
In most DFT codes (especially VASP), when we compute the forces, which energy are the forces ...
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Significant differences between NPT and NVT equilibrated simulations
I am performing a set of classical MD simulations using a type of ReaxFF description to study aluminate Oligomerization. I have performed two sets of simulations, one where the system is equilibrated ...
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Modelling excited states using classical MD simulations
My question is related to the question here but not exactly the same. The studies which have looked into the excited states of molecules have generally done it by parameterizing the ground-state and ...
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