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Winokan, Max S Dr (PG/R - Maths & Physics)
GromacsOnEUREKA
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4 years ago
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Winokan, Max S Dr (PG/R - Maths & Physics)
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@@ -4,16 +4,16 @@ This wiki provides instructions on general and EUREKA-specific Gromacs methods
## Contents
*
Input preparation
-
[
Generating Topologies for an Arbitrary PDB
](
Generating-Topologies-for-an-Arbitrary-PDB
)
-
Unit Cells and Solvation
-
Neutralisation
*
Energy Minimisation and Equilibration
-
Energy minimisation
-
NVT Equilibration
-
NPT Equilibration
*
Molecular Dynamics
*
Analysis
-
Quantifying average motion
-
Animating the system
-
PLUMED?
\ No newline at end of file
*
1) Input preparation
-
a)
[
Generating Topologies for an Arbitrary PDB
](
Generating-Topologies-for-an-Arbitrary-PDB
)
-
b) Unit Cells and Solvation
-
c) Neutralisation
*
2) Energy Minimisation and Equilibration
-
a) Energy minimisation
-
b) NVT Equilibration
-
c) NPT Equilibration
*
3) Running the Dynamics
*
4) Analysis
-
a) Quantifying average motion
-
b) Animating the system
-
c) PLUMED?
\ No newline at end of file
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