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--- exercises:2019_uzh_acpc2:ex03 [2019/05/14 00:01] – keimre
+++ exercises:2019_uzh_acpc2:ex03 [2019/05/24 12:21] – jglan
@@ Line 270: / Line 270: @@
 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 ''ch3f-COLVAR.metadynLog'' file produced by the MD run. (Don't forget to change the temperature!)
+The following Python script can be used to calculate the FES from the ''ch3f-COLVAR.metadynLog'' file produced by the MD run. (Don't forget to change the temperature in Python script!)
 <code>
 import numpy as np
 import matplotlib.pyplot as plt
-import ase
 bohr_2_angstrom = 0.529177
 kb = 8.6173303e-5 # eV * K^-1
-temperature = 1000.0
+temperature = 1000.0                          #Change temperature according to your MD simulations!
 colvar_path = "./ch3f-COLVAR.metadynLog"
@@ Line 320: / Line 319: @@
   * 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?
 </note>