Unverified Commit 0fc91b77 authored by Will Poole's avatar Will Poole Committed by GitHub
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updated units in energy minimisation user guide (#4683)

* updated units in energy minimisation user guide

* Made units more readable
parent 693756ba
...@@ -1333,9 +1333,9 @@ specify if you want further control over the minimization. First, you can ...@@ -1333,9 +1333,9 @@ specify if you want further control over the minimization. First, you can
specify a tolerance for when the energy should be considered to have converged: specify a tolerance for when the energy should be considered to have converged:
:: ::
simulation.minimizeEnergy(tolerance=5*kilojoule/mole) simulation.minimizeEnergy(tolerance=5*kilojoule/mole/nanometer)
If you do not specify this parameter, a default tolerance of 10 kJ/mole is used. If you do not specify this parameter, a default tolerance of 10 kilojoule/mole/nanometer is used.
Second, you can specify a maximum number of iterations: Second, you can specify a maximum number of iterations:
:: ::
...@@ -1350,7 +1350,7 @@ iterations it takes. ...@@ -1350,7 +1350,7 @@ iterations it takes.
These options are independent. You can specify both if you want: These options are independent. You can specify both if you want:
:: ::
simulation.minimizeEnergy(tolerance=0.1*kilojoule/mole, maxIterations=500) simulation.minimizeEnergy(tolerance=0.1*kilojoule/mole/nanometer, maxIterations=500)
Removing Center of Mass Motion Removing Center of Mass Motion
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