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Python

solvation-tfep

Experiments with targeted estimation of solvation free energies.

PythonEmerging

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2

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—

Contributors

2

Last push

7d ago

Recent commits

Latest commits.

Merge pull request #4 from andrrizzi/alchemical_simulations
3ee4ca3Lumber143212d ago
updated openfe simulation script and added a submission script
a48723fLumber14329mo ago
Merge pull request #3 from andrrizzi/alchemical_simulations
1c7aa7cLumber143212mo ago
changes to README and some modifications to scripts
0d7c1cdLumber143212mo ago
separated simulations in BSS and openfe
1cd414dLumber143212mo ago

added script to automatically perform CH4 -> CH3I alchemical simulation with BSS

a50a490Lumber143213mo ago

Merge pull request #2 from andrrizzi/data_reorganization

3a5f0efLumber143215mo ago

final readme fix

fbbe0dbLumber143215mo ago

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