All Questions
Tagged with molecular-dynamics energy
6 questions
3
votes
2
answers
179
views
Why does a symmetric stretch mode not have an imaginary frequency?
Currently studying potential energy systems and our professor asked a question at the end of a lecture and I can't wrap my head around it.
He said, "Picture a 2D PES for the simple reaction of H+...
- 137
1
vote
0
answers
19
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Resource estimate for ab initio calculation [closed]
I have recently come across this very intriguing paper “The Fundamental Vibration of Molecular Hydrogen”.
I have asked the authors the following naïve questions directly via email?
What was the ...
- 245
3
votes
0
answers
144
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Can someone help me understand the motivation behind and visualize the dihedral potential and the Urey-Bradley potential?
I am studying statistical mechanics and force-fields, and I see a lot of this formula being thrown around with no explanation:
$$U_{\mathrm{dihedral}} = \begin{cases}
k(1+\cos (n\psi + \phi)),&...
- 219
0
votes
0
answers
37
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I calculated internal energy at various temperatures and pressures. My results differ from someone else's. Is this OK?
I would like to make sure that my understanding of internal energy is correct. I'm not a thermodynamicist, so apologies in advance for what is probably a basic question.
I previously calculated ...
- 149
6
votes
0
answers
120
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Solving the Schrödinger equation for a rotating triatomic linear molecule
This source is showing that solving the Schrödinger equation for a triatmoic linear molecule yields the same formula for the rotationaI quantum states $BJ(J+1)$ as for dipoles.
For dipoles, the total ...
- 647
2
votes
1
answer
624
views
Calculation of free energy from potential and kinetic energy
I am having trouble understanding how (and even whether it's possible) to get free energy from kinetic and potential energy.
I have run molecular dynamics simulations (NPT ensemble, CP2K software), ...
- 149