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Paul's suggestions #3

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6933577
Test run #1
Jul 23, 2017
e52f83f
Added a force to pull Trp-cage apart
Jul 23, 2017
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2 changes: 2 additions & 0 deletions README
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Original file line number Diff line number Diff line change
@@ -1,3 +1,5 @@
Q: What do you call it when Batman skips church?

Find the answer somewhere in the codes!

Lee-Ping's jokes are bad.
7 changes: 7 additions & 0 deletions run_openmm.py
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Expand Up @@ -24,6 +24,13 @@
# Add a Monte Carlo barostat to the system for pressure control
system.addForce(mm.MonteCarloBarostat(1*unit.atmospheres, 300*unit.kelvin, 25))

# Add a custom bonded force
custom_bond = mm.CustomBondForce("0.5*k*(r-r0)^2")
custom_bond.addGlobalParameter("k", 20)
custom_bond.addGlobalParameter("r0", 2.5)
custom_bond.addBond(1, 273)
system.addForce(custom_bond)

# Use the CPU platform
platform = mm.Platform.getPlatformByName('CPU')

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