merged with remote

shirtsgroup · Sep 26, 2024 · ff676ec · ff676ec
2 parents e556483 + e5bd495
commit ff676ec
Show file tree

Hide file tree

Showing 592 changed files with 23,669 additions and 784,008 deletions.
diff --git a/environment.yml b/environment.yml
@@ -12,7 +12,7 @@ dependencies:
   - psi4
   - dftd3-python
   - xtb-python
-  - mbuild=0.14.2
+  - mbuild
   - tqdm
   - pytest
   - rdkit

diff --git a/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/berendsen_npt.mdp b/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/berendsen_npt.mdp
diff --git a/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/berendsen_nvt.mdp b/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/berendsen_nvt.mdp
diff --git a/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/em.mdp b/simulations/terphenyl_mom/tetramer_remd/t_250_450/bespoke/em.mdp
-Original file line number
+Diff line change
@@ Expand Up / @@ -12,7 +12,7 @@ dependencies: @@
       - psi4
       - dftd3-python
       - xtb-python
-      - mbuild=0.14.2
+      - mbuild
       - tqdm
       - pytest
       - rdkit
@@ Expand Down @@