exercises:2019_uzh_acpc2:ex03
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exercises:2019_uzh_acpc2:ex03 [2019/05/14 00:01] – keimre | exercises:2019_uzh_acpc2:ex03 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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where $s$ is the set CVs and $P(s)$ is the probability that the system has the set of CV values $s$. | where $s$ is the set CVs and $P(s)$ is the probability that the system has the set of CV values $s$. | ||
- | The following Python script can be used to calculate the FES from the '' | + | The following Python script can be used to calculate the FES from the '' |
< | < | ||
import numpy as np | import numpy as np | ||
import matplotlib.pyplot as plt | import matplotlib.pyplot as plt | ||
- | import ase | ||
bohr_2_angstrom = 0.529177 | bohr_2_angstrom = 0.529177 | ||
kb = 8.6173303e-5 # eV * K^-1 | kb = 8.6173303e-5 # eV * K^-1 | ||
- | temperature = 1000.0 | + | temperature = 1000.0 |
colvar_path = " | colvar_path = " | ||
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* In general, how does potential energy differ from free energy? For our reaction, what are the activation barriers from the different free energy surfaces? How and why do they differ from the NEB barrier? | * In general, how does potential energy differ from free energy? For our reaction, what are the activation barriers from the different free energy surfaces? How and why do they differ from the NEB barrier? | ||
</ | </ | ||
- |
exercises/2019_uzh_acpc2/ex03.1557792064.txt.gz · Last modified: 2020/08/21 10:15 (external edit)