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.gitattributes

@@ -57,3 +57,6 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+amber14_metad/test.xyz filter=lfs diff=lfs merge=lfs -text
+amber14_metad/train.xyz filter=lfs diff=lfs merge=lfs -text
+amber14_metad/valid.xyz filter=lfs diff=lfs merge=lfs -text

amber14_metad/config_amber14.yaml

@@ -0,0 +1,23 @@
+md:
+  length_ps: 10000
+  temperature_K: 300
+
+solvent:
+  padding_nm: 0.8
+
+integrator:
+  friction_coeff_inverse_ps: 1
+  timestep_fs: 2
+
+metadynamics:
+  bias_width: 0.35
+  grid_size: 300
+  bias_factor: 10 # height of barrier in units of k_B T
+  height_kcal_per_mole: 0.24 # 1 k_B T at 300 K
+  frequency: 500
+
+logging:
+  write_pdb_every: 500
+  write_log_every: 500
+  write_xyz_every: 500
+  write_stdout_every: 500

amber14_metad/indices.npz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:cec6c9595c2e73c234198992af2447ff10999b23f5c9a8c44f775afd1a193460
+size 80746

amber14_metad/test.xyz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:24acee1b3e7d4e7d4ddb34e9faab159b8cfc63bc58342a660467e32ac680460c
+size 135183280

amber14_metad/train.xyz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:3a2934b2252a147af2934aa06a81a539b885c51bb7132d0f4700c26a090ca102
+size 473141628

amber14_metad/valid.xyz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d8954360f5b92a020552f6f56089f8e1e30ef69d0e0162f4dbf3bdaa7516f9f5
+size 67591670