Support cgenff toluene #228
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
* add toluene option for AMBER and OPLS-AA in forcefields.py * add Gtol and pTW for the solvation free energy of a solute in toluene. * Add TolueneSimulation for running equilibrium simulation for a solute in toluene. * add toluene as options for equilibrium and fep simulations * "[atomtypes]" in 1tol.itp are moved to ffnonbonded.itp and renamed to avoid conflict with atomtypes in solute parameters generated by GAFF * add tests for OPLS-AA and AMBER toluene solvent Co-authored-by: Shujie Fan <[email protected]>
…nto toluene_box
…nto toluene_box
Codecov Report
@@ Coverage Diff @@
## develop #228 +/- ##
========================================
Coverage 79.05% 79.05%
========================================
Files 12 12
Lines 1728 1728
Branches 271 271
========================================
Hits 1366 1366
Misses 277 277
Partials 85 85
📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Fix #222 #223
Support cgenff toluene.