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Update workspace for demo 2
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+14
-124
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2 files changed

+14
-124
lines changed

02-thermodynamic-integration-demo.ipynb

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@@ -32,25 +32,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 1,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "411c57d923e84bac633762be0436d684",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 1,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:workspace)"
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]
@@ -69,25 +53,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 2,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "874199a8cf824f262bfe170916bda11e",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 2,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:load-receptor)"
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]
@@ -106,25 +74,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 3,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "0a8a4b4b8b9b4ae4222e761635312497",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 3,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:load-ligands)"
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]
@@ -140,25 +92,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 4,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "26b8ca0b44fd48e73639fbf6f19792f7",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 4,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:select-ligands)"
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]
@@ -179,25 +115,9 @@
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},
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{
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"cell_type": "code",
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"execution_count": 5,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "d7f360a03c39475d6933945b371e2af9",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 5,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:lomap)"
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]
@@ -217,42 +137,12 @@
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},
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{
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"cell_type": "code",
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"execution_count": 6,
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"execution_count": null,
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"metadata": {},
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"outputs": [
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{
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"data": {
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"application/vnd.jupyter.widget-view+json": {
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"model_id": "7929e5868ab949a353596515a80e1bfa",
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"version_major": 2,
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"version_minor": 0
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},
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"text/plain": [
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"A Jupyter Widget"
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]
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},
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"execution_count": 6,
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"metadata": {},
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"output_type": "execute_result"
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}
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],
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"outputs": [],
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"source": [
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"(tirun-jupyter:jobs)"
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]
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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},
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{
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"cell_type": "code",
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"execution_count": null,
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"metadata": {},
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"outputs": [],
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"source": []
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}
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],
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"metadata": {
@@ -267,7 +157,7 @@
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"mimetype": "text/x-common-lisp",
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"name": "common-lisp",
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"pygments_lexer": "common-lisp",
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"version": "eclasp-boehmprecise-2.0.0-107-g3e7317289-gfe7de2ae-cst"
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"version": "eclasp-boehmprecise-2.0.0-109-gec9d2b05f-gfe7de2ae-cst"
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}
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},
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"nbformat": 4,

demo-02.tirun

+1-1
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