From 1f621710738b0bc5ecd4556c1bb25ad4652a8b3a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= Date: Fri, 11 Jun 2021 11:22:18 +0200 Subject: [PATCH 1/3] Add NAMD IDWS dataset --- docs/namd.rst | 7 ++++ src/alchemtest/namd/__init__.py | 1 + src/alchemtest/namd/access.py | 22 ++++++++++++ src/alchemtest/namd/idws/descr.rst | 33 ++++++++++++++++++ src/alchemtest/namd/idws/quickidws.fepout.bz2 | Bin 0 -> 134260 bytes 5 files changed, 63 insertions(+) create mode 100644 src/alchemtest/namd/idws/descr.rst create mode 100644 src/alchemtest/namd/idws/quickidws.fepout.bz2 diff --git a/docs/namd.rst b/docs/namd.rst index 02c851e..feaf481 100644 --- a/docs/namd.rst +++ b/docs/namd.rst @@ -15,9 +15,16 @@ engine. They can be accessed using the following accessor functions: .. autosummary:: load_tyr2ala + load_idws .. _namd_tyr2ala: .. include:: ../src/alchemtest/namd/tyr2ala/descr.rst .. autofunction:: alchemtest.namd.load_tyr2ala + +.. _namd_idws: + +.. include:: ../src/alchemtest/namd/idws/descr.rst + +.. autofunction:: alchemtest.namd.load_idws diff --git a/src/alchemtest/namd/__init__.py b/src/alchemtest/namd/__init__.py index 65e5325..c8f7805 100644 --- a/src/alchemtest/namd/__init__.py +++ b/src/alchemtest/namd/__init__.py @@ -3,3 +3,4 @@ """ from .access import load_tyr2ala +from .access import load_idws diff --git a/src/alchemtest/namd/access.py b/src/alchemtest/namd/access.py index cb1b921..42fd61e 100644 --- a/src/alchemtest/namd/access.py +++ b/src/alchemtest/namd/access.py @@ -30,3 +30,25 @@ def load_tyr2ala(): return Bunch(data=data, DESCR=fdescr) +def load_idws(): + """Load the NAMD IDWS dataset. + + Returns + ------- + data : Bunch + Dictionary-like object, the interesting attributes are: + + - 'data' : the data files by alchemical leg + - 'DESCR': the full description of the dataset + + """ + + module_path = dirname(__file__) + data = {'forward': glob(join(module_path, 'idws/*.fepout.bz2'))} + + with open(join(module_path, 'idws', 'descr.rst')) as rst_file: + fdescr = rst_file.read() + + return Bunch(data=data, + DESCR=fdescr) + diff --git a/src/alchemtest/namd/idws/descr.rst b/src/alchemtest/namd/idws/descr.rst new file mode 100644 index 0000000..55de728 --- /dev/null +++ b/src/alchemtest/namd/idws/descr.rst @@ -0,0 +1,33 @@ +NAMD: free energy of dummy ethane to ethane "mutation" in aqueous solution +========================================================================== + +Free energy change from mutating an ethane molecule into an ethane molecule, +turning a H atom into a methyl group and conversely. +Expected free energy is zero, however the dataset is tiny (sufficient for +testing purposes). +Uses Interleaved Double-Wide Sampling (Hénin and Brannigan). + +Notes +----- +Data Set Characteristics: + :Number of Legs: 1 (forward mutation in water with IDWS sampling) + :Number of Windows: 11 + :Length of Windows: 500 fs (each window interspersed with 100 fs equilibration) + :System Size: 1030 atoms + :Temperature: 300 K + :Pressure: 1 bar + :Alchemical Pathway: dummy mutation of ethane into ethane using dual topology + hybrid molecule. Nonbonded interactions of perturbed + atoms are scaled with their environment. + :Experimental Free Energy difference: N/A + :Missing Values: None + :Energy unit: kcal/mol + :Time unit: step + :Date: May 2021 + :Donor: J Hénin + :License: `CC0 `_ + Public Domain Dedication + +This dataset was generated using the `NAMD +`_ molecular dynamics +engine. diff --git a/src/alchemtest/namd/idws/quickidws.fepout.bz2 b/src/alchemtest/namd/idws/quickidws.fepout.bz2 new file mode 100644 index 0000000000000000000000000000000000000000..9ade1363ae067e41bfe986c1f36afacd4a0b84b6 GIT binary patch literal 134260 zcmZs>_d6Sm`Uk87ty#M$U8t@0_SD{^MvS2LPRv;0oNDd8chrmuVuVBzJhf-kj1jRn ziPmiEob!F3>%HC|-}_Ja{BVD!j+39NthS?wjpK4j<=(w>hJSzj*TuVUMuGqS^;hHn zrT=}tS?$SnM;SwC`ps!qH$673qZ`e)ere3yS!9b=RK_=vxH$YO0_N)UX=z%!RvS1; z@5PjeD_uZ^rwDT(O^vN6kWQ#jOticpFlezj`Kuj+s8}mUz+kgOgLP6+g+X@^FCeK) zD2+`#o%G)Np7?8bgs{H05T6%w=gQ*T*PwX@k~O^5#QT+1uAQwPvk(c8Oq6;``(ClY zK(V_yhygtZui%Vv?wJgLpL`S1jf1%C@Q< 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zmeMg}6tb$Y_^dV zC6?1ksVQwV6$V>N5wJ^XqBbI1Ok*vj5n~x`2-u4)p%yV_+G50Pwt-M=wvud`meVGn z(%ND+B9_vK*o?N66%m%vDhicmqBd=&EJn?=Dhicmq}1C;*rQ8nK~PfKX*DG+rV5hF zXd07cS*bND%}J?kFllWxV#XHJMl41D`?c+_{2HtOcGv&)tbf9hNfMCKDF^(>LjRc} zM34MJNB@Bc|JIR6KjTRMqvVhKpZB37`6K^oN68WYxgn%NNBa^fBGNuc@A||bNDuzZ zK#+ld$Ru$i|4<~75RdqhGg3d{Na{!Y=s)L3|9vC;kOzb#{OK5x{~|~F5JmTSNI;Mu|588K z(Ifq05F`itKiB@x_WY6m@qgBl)Q|c^kMaL9NBkejAMpZ7AqdbABnlEe0!5)DgbV(W zBmIdV>`1{PL?B2H^Z%3otNyf)|I_~k&ZK{<{p64LIFQmLK#+k_MF|Zf{iz@JBzYtJ y$sg+AB$5!1_N0HhkqAj40{BR27LnAC_Whznq<^IeBp_e^#oUoj6eKm}=Q#jo?Bp&0 literal 0 HcmV?d00001 From 06568840db9e6bf74bf3f201f54ed66980cdd084 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= Date: Sat, 12 Jun 2021 09:31:41 +0200 Subject: [PATCH 2/3] Use explicit data file name per Oliver's suggestion Co-authored-by: Oliver Beckstein --- src/alchemtest/namd/access.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/alchemtest/namd/access.py b/src/alchemtest/namd/access.py index 42fd61e..d43221a 100644 --- a/src/alchemtest/namd/access.py +++ b/src/alchemtest/namd/access.py @@ -44,11 +44,10 @@ def load_idws(): """ module_path = dirname(__file__) - data = {'forward': glob(join(module_path, 'idws/*.fepout.bz2'))} + data = {'forward': [join(module_path, 'idws', 'quickidws.fepout.bz2']} with open(join(module_path, 'idws', 'descr.rst')) as rst_file: fdescr = rst_file.read() return Bunch(data=data, DESCR=fdescr) - From ef615eac9c85450f9bdc9eee17ddeb324379fe47 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= Date: Sat, 12 Jun 2021 09:31:58 +0200 Subject: [PATCH 3/3] Mention theoretical deltaG per Oliver's suggestion Co-authored-by: Oliver Beckstein --- src/alchemtest/namd/idws/descr.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/alchemtest/namd/idws/descr.rst b/src/alchemtest/namd/idws/descr.rst index 55de728..4671e59 100644 --- a/src/alchemtest/namd/idws/descr.rst +++ b/src/alchemtest/namd/idws/descr.rst @@ -19,7 +19,7 @@ Data Set Characteristics: :Alchemical Pathway: dummy mutation of ethane into ethane using dual topology hybrid molecule. Nonbonded interactions of perturbed atoms are scaled with their environment. - :Experimental Free Energy difference: N/A + :Theoretical Free Energy difference: 0 :Missing Values: None :Energy unit: kcal/mol :Time unit: step