raintrek
May25-08, 03:36 PM
1. The problem statement, all variables and given/known data
- Initial conformational potential energy = 2500 J
- NVT Metropolis Monte Carlo simulation, T = 300 K
- New conformational potential energy = 5000 J
What's the probability this will be accepted within the Metropolis scheme?
2. Relevant equations
Acceptance Probability:
P=exp\left(\frac{-\Delta U_{mn}}{kT}\right)
\Delta U_{mn}=U(q_{n}^{N})-U(q_{m}^{N})
where U(q_{m}^{N}) is our initial potential and U(q_{n}^{N}) is our final potential.
3. The attempt at a solution
I'm plugging these numbers in, but the exponent is going to zero, which I know to be wrong. Is there some conversion of energy I'm missing? Seems a bit odd...
- Initial conformational potential energy = 2500 J
- NVT Metropolis Monte Carlo simulation, T = 300 K
- New conformational potential energy = 5000 J
What's the probability this will be accepted within the Metropolis scheme?
2. Relevant equations
Acceptance Probability:
P=exp\left(\frac{-\Delta U_{mn}}{kT}\right)
\Delta U_{mn}=U(q_{n}^{N})-U(q_{m}^{N})
where U(q_{m}^{N}) is our initial potential and U(q_{n}^{N}) is our final potential.
3. The attempt at a solution
I'm plugging these numbers in, but the exponent is going to zero, which I know to be wrong. Is there some conversion of energy I'm missing? Seems a bit odd...