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Below is a list of the most recent file uploads. See the gallery of new files for a more visual overview.
- 08:56, 16 May 2024 Jenke Scheen talk contribs uploaded File:Group picture.png
- 08:48, 13 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday 6.png
- 08:26, 13 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday 5.png
- 08:25, 13 May 2024 Jenke Scheen talk contribs uploaded File:Monday 3.png
- 08:25, 13 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday 4.png
- 08:20, 10 May 2024 Jenke Scheen talk contribs uploaded File:Posters program 3.png
- 08:08, 10 May 2024 Jenke Scheen talk contribs uploaded File:Wednesday final 2.png
- 08:08, 10 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday final 2.png
- 08:07, 10 May 2024 Jenke Scheen talk contribs uploaded File:Monday final 2.png
- 08:03, 10 May 2024 Jenke Scheen talk contribs uploaded File:Wednesday final.png
- 08:03, 10 May 2024 Jenke Scheen talk contribs uploaded File:Screenshot 2024-05-10 at 15.02.40.png
- 08:03, 10 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday final.png
- 08:03, 10 May 2024 Jenke Scheen talk contribs uploaded File:Monday final.png
- 07:00, 9 May 2024 Jenke Scheen talk contribs uploaded File:Tuesday 3.png
- 05:43, 9 May 2024 Jenke Scheen talk contribs uploaded File:Posters program 2.png
- 05:27, 9 May 2024 Jenke Scheen talk contribs uploaded File:ICCS.png
- 05:01, 9 May 2024 Jenke Scheen talk contribs uploaded File:Poster programs.png
- 02:44, 8 May 2024 Jenke Scheen talk contribs uploaded File:Program Monday typo.png
- 01:54, 8 May 2024 Jenke Scheen talk contribs uploaded File:Boehringer 2.jpg
- 09:29, 7 May 2024 Jenke Scheen talk contribs uploaded File:Jnj.png
- 09:29, 7 May 2024 Jenke Scheen talk contribs reverted File:Janssen.png to an old version (Reverted to version as of 01:46, 7 May 2024 (CDT))
- 09:28, 7 May 2024 Jenke Scheen talk contribs uploaded a new version of File:Janssen.png
- 01:47, 7 May 2024 Jenke Scheen talk contribs uploaded File:MSD.png
- 01:47, 7 May 2024 Jenke Scheen talk contribs uploaded File:Boehringer.png
- 01:46, 7 May 2024 Jenke Scheen talk contribs uploaded File:Janssen.png
- 01:45, 7 May 2024 Jenke Scheen talk contribs uploaded File:Az.png
- 01:44, 7 May 2024 Jenke Scheen talk contribs uploaded File:Bayer.png
- 01:44, 7 May 2024 Jenke Scheen talk contribs uploaded File:Glpg.png
- 14:51, 3 May 2024 Jenke Scheen talk contribs uploaded File:Omsf.png
- 07:52, 30 April 2024 Jenke Scheen talk contribs uploaded File:Tuesday program2.png
- 07:49, 30 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Tuesday program.png
- 04:48, 30 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Openbiosim.png
- 04:16, 30 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Monday program.png
- 04:14, 30 April 2024 Jenke Scheen talk contribs uploaded File:Wednesday program.png
- 04:13, 30 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Tuesday program.png
- 04:13, 30 April 2024 Jenke Scheen talk contribs uploaded File:Tuesday program.png
- 04:12, 30 April 2024 Jenke Scheen talk contribs uploaded File:Monday program.png
- 09:09, 24 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Schrodinger.png
- 09:06, 24 April 2024 Jenke Scheen talk contribs uploaded File:Openeye.png
- 09:04, 24 April 2024 Jenke Scheen talk contribs uploaded File:Merck.png
- 04:10, 2 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Day2.png
- 04:10, 2 April 2024 Jenke Scheen talk contribs uploaded a new version of File:Day1.png
- 14:41, 21 March 2024 Jenke Scheen talk contribs uploaded File:Day2 2.png
- 14:29, 21 March 2024 Jenke Scheen talk contribs reverted File:Day2.png to an old version (Reverted to version as of 14:24, 21 March 2024 (CDT))
- 14:29, 21 March 2024 Jenke Scheen talk contribs reverted File:Day2.png to an old version (Reverted to version as of 15:42, 13 March 2024 (CDT))
- 14:24, 21 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day2.png
- 14:23, 21 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day1.png
- 15:42, 13 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day2.png
- 15:42, 13 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day1.png
- 13:37, 7 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day1.png
- 13:37, 7 March 2024 Jenke Scheen talk contribs uploaded a new version of File:Day2.png
- 13:28, 7 March 2024 Jenke Scheen talk contribs uploaded File:Day2.png
- 13:27, 7 March 2024 Jenke Scheen talk contribs uploaded File:Day1.png
- 13:22, 7 March 2024 Jenke Scheen talk contribs uploaded File:Speaker program prelim 07-03-2024.pdf
- 10:32, 23 February 2024 Jenke Scheen talk contribs uploaded File:Acellera TX logo 300.png
- 03:52, 19 February 2024 Jenke Scheen talk contribs uploaded File:Scientifika logo.png
- 08:47, 8 February 2024 Jenke Scheen talk contribs uploaded File:Helix-blue.jpeg
- 08:46, 8 February 2024 Jenke Scheen talk contribs uploaded File:Logo Acellera 1151A0.png
- 11:18, 3 July 2023 Jenke Scheen talk contribs uploaded File:Scheltema.jpeg
- 10:22, 12 May 2023 Hannahbruce talk contribs uploaded File:Conference2023.jpeg
- 09:42, 8 May 2023 Hannahbruce talk contribs uploaded File:Acellera.png
- 05:12, 5 May 2023 Hannahbruce talk contribs uploaded File:Novartis site.jpeg
- 15:51, 1 March 2023 Hannahbruce talk contribs uploaded a new version of File:Cresset.jpg
- 15:35, 1 March 2023 Hannahbruce talk contribs uploaded File:Openbiosim.png
- 17:08, 7 February 2023 Hannahbruce talk contribs uploaded File:Schrod.png
- 03:11, 7 December 2022 Hannahbruce talk contribs uploaded File:Psivant.jpg
- 14:07, 3 June 2021 Hannahbruce talk contribs uploaded File:Schrodinger.jpg
- 14:03, 3 June 2021 Hannahbruce talk contribs uploaded File:Schrodinger.pdf
- 14:01, 3 June 2021 Hannahbruce talk contribs uploaded a new version of File:Schrodinger.png
- 13:09, 23 October 2020 Hannahbruce talk contribs uploaded a new version of File:BI.jpg
- 13:07, 23 October 2020 Hannahbruce talk contribs uploaded File:BI.jpg
- 09:57, 30 April 2020 Hannahbruce talk contribs uploaded File:1200x628--JCIM CFP FreeEnergySI-NO-Deadline.png
- 16:03, 3 March 2020 Hannahbruce talk contribs uploaded File:JCIM CFP FreeEnergySI-v22.png
- 15:37, 20 January 2020 Hannahbruce talk contribs uploaded File:Acs-comp.jpg
- 10:43, 6 January 2020 Hannahbruce talk contribs uploaded File:LillyLogo.jpg
- 15:00, 24 December 2019 Hannahbruce talk contribs uploaded File:DassaultSystemes.png
- 05:48, 20 December 2019 Hannahbruce talk contribs uploaded File:SoseiHeptares.png
- 17:01, 25 November 2019 Hannahbruce talk contribs uploaded File:Biovia.jpg
- 09:17, 16 November 2019 Hannahbruce talk contribs uploaded File:Alkermes.png
- 17:15, 5 November 2019 Hannahbruce talk contribs uploaded a new version of File:Pfizer.jpg
- 17:14, 5 November 2019 Hannahbruce talk contribs uploaded File:Pfizer.jpg
- 10:03, 5 November 2019 Hannahbruce talk contribs uploaded File:Cresset.jpg
- 09:36, 28 October 2019 Hannahbruce talk contribs uploaded a new version of File:Playmolecule.png
- 09:34, 28 October 2019 Hannahbruce talk contribs uploaded File:Playmolecule.png
- 10:07, 16 October 2019 Hannahbruce talk contribs uploaded File:Biogen.png
- 16:47, 11 October 2019 Hannahbruce talk contribs uploaded File:Jcim.jpg
- 14:08, 8 October 2019 Hannahbruce talk contribs uploaded a new version of File:CCG.png (Chemical computing group high-resolution logo)
- 14:47, 11 September 2019 Hannahbruce talk contribs uploaded File:Novartis.jpg
- 10:22, 29 May 2018 Mjschnie talk contribs uploaded File:Janssen-500px.png
- 17:50, 7 May 2018 Mjschnie talk contribs uploaded File:QuantumBio 500px.png
- 16:18, 3 April 2018 Mjschnie talk contribs uploaded File:Genetech-500px.jpg
- 14:37, 29 March 2018 Mjschnie talk contribs uploaded File:Openeye-logo-large-500px.jpg
- 11:54, 19 February 2018 Mjschnie talk contribs uploaded File:AstraZeneca 500px.png
- 10:52, 19 February 2018 Mjschnie talk contribs uploaded File:Biki 500px.jpg
- 17:53, 7 February 2018 Mjschnie talk contribs uploaded File:Schrodinger 500px.png
- 17:11, 7 February 2018 Mjschnie talk contribs uploaded File:Vertex 500px.png
- 17:09, 7 February 2018 Mjschnie talk contribs uploaded a new version of File:Vertex.png
- 17:08, 7 February 2018 Mjschnie talk contribs uploaded a new version of File:Vertex.png
- 17:02, 7 February 2018 Mjschnie talk contribs uploaded File:Entasis Therapeutics 500px.jpg
- 17:01, 7 February 2018 Mjschnie talk contribs uploaded a new version of File:Cresset Software Logo 500px.jpg
- 16:56, 7 February 2018 Mjschnie talk contribs uploaded File:Cresset Software Logo 500px.jpg
- 16:52, 7 February 2018 Mjschnie talk contribs uploaded File:Acellera 500px.png (Acellera)
- 10:04, 13 September 2017 Mjschnie talk contribs uploaded a new version of File:SiliconTx.png
- 10:02, 13 September 2017 Mjschnie talk contribs uploaded a new version of File:SiliconTx.png
- 10:00, 13 September 2017 Mjschnie talk contribs uploaded a new version of File:SiliconTx.png
- 15:39, 12 September 2017 Mjschnie talk contribs uploaded a new version of File:Novartis-logo.png
- 15:38, 12 September 2017 Mjschnie talk contribs uploaded File:Novartis-logo.png
- 15:29, 12 September 2017 Mjschnie talk contribs uploaded File:SiliconTx.png
- 04:13, 23 February 2017 Matteo talk contribs uploaded a new version of File:InputFiles ABFE GMX2016.zip
- 13:04, 22 February 2017 Matteo talk contribs uploaded a new version of File:InputFiles ABFE GMX2016.zip (comment added in the bash scripts)
- 05:50, 20 February 2017 Matteo talk contribs uploaded File:Cp xvg.sh.zip (simple example script to add to the tutorial "Absolute Free Energy Calculations - Gromacs 2016")
- 05:43, 20 February 2017 Matteo talk contribs uploaded File:Results HREX ABFE GMX2016.zip (Example alchemical_analysis.py results (sims with HREX) for the tutorial "Absolute Binding Free Energy - Gromacs 2016")
- 05:39, 20 February 2017 Matteo talk contribs uploaded File:Results ABFE GMX2016.zip (Sample results for the tutorial "Absolute Binding Free Energy - Gromacs 2016")
- 05:26, 20 February 2017 Matteo talk contribs uploaded a new version of File:Therm cycle.pdf (png)
- 05:20, 20 February 2017 Matteo talk contribs uploaded File:Therm cycle.pdf (Thermodynamic cycle shown in the tutorial "Absolute Binding Free Energy - Gromacs 2016")
- 05:17, 20 February 2017 Matteo talk contribs uploaded File:InputFiles ABFE GMX2016.zip (Input files for the tutorial "Absolute Binding Free Energy - Gromacs 2016")
- 19:13, 28 September 2016 David Mobley talk contribs uploaded File:Vertex talk 5 15 2016 clean3.pdf (Robert Abel partial slides from Vertex workshop)
- 19:21, 8 June 2016 David Mobley talk contribs uploaded File:Poster LaurentiuSpiridon.pdf
- 19:20, 8 June 2016 David Mobley talk contribs uploaded File:Vertex FreeEnergyWorkshop2016 AV.pdf
- 19:19, 8 June 2016 David Mobley talk contribs uploaded File:Vertex-workshop-Baofeng-Zhang-51316.pdf
- 22:45, 26 May 2016 David Mobley talk contribs uploaded File:2016 Vertex.pdf (Mobley's 2016 Vertex talk)
- 15:11, 20 May 2016 John Chodera talk contribs uploaded File:YANK-tutorial-2016-05-20.pdf (YANK tutorial slides presented at 2016 Markov state models and kinetics in drug discovery workshop at Novartis.)
- 14:16, 20 May 2016 Michael Shirts talk contribs uploaded File:Sampling Discussion.pdf (Summary of the sampling discussion on Tuesday afternoon)
- 13:09, 15 May 2016 John Chodera talk contribs uploaded File:VertexComputationalChemist JobFlyer.pdf (Vertex - Research Scientist I, Computational Chemist/Modeling and Informatics (posted 2016-05-15))
- 11:50, 15 May 2016 John Chodera talk contribs uploaded File:Merck Serono postdoctoral researcher in computational chemistry and molecular dynamics.pdf (Merck Serono postdoctoral researcher in computational chemistry and molecular dynamics - 2016-05-15)
- 11:48, 15 May 2016 John Chodera talk contribs uploaded File:Merck Serono postdoctoral researcher for predictive models in drug design.pdf (Merck Serono postdoctoral researcher for predictive models in drug design - 2016-06-15)
- 19:08, 10 March 2016 Mjschnie talk contribs uploaded File:Astex.png
- 19:07, 10 March 2016 Mjschnie talk contribs uploaded File:CCG.png
- 19:07, 10 March 2016 Mjschnie talk contribs uploaded File:OpenEye.png
- 19:07, 10 March 2016 Mjschnie talk contribs uploaded File:Pfizer.png
- 19:01, 10 March 2016 Mjschnie talk contribs uploaded File:Laufer.png
- 19:01, 10 March 2016 Mjschnie talk contribs uploaded File:Schrodinger.png
- 18:59, 10 March 2016 Mjschnie talk contribs uploaded File:Holden.png
- 18:36, 10 March 2016 Mjschnie talk contribs uploaded File:Vertex.png
- 19:30, 18 December 2014 Lnaden talk contribs uploaded File:2014 Vertex Mobley.pdf (David Mobley's slides. Recovered from before the pre-spam backup restore.)
- 15:42, 16 June 2014 Matteo talk contribs uploaded a new version of File:T4+nphenylglicinonitrile complex.results.doc
- 13:04, 16 June 2014 Daveminh talk contribs uploaded File:Protein-Ligand Binding Free Energies for the Masses.pdf
- 10:13, 14 June 2014 Matteo talk contribs uploaded a new version of File:InputFiles T4 lysozyme+nphenylglicinonitrile.tar.gz
- 10:08, 13 June 2014 Cneale talk contribs uploaded File:Neale Vertex 2014.pptx
- 22:17, 29 May 2014 Grocklin talk contribs uploaded File:GabrielRocklin2014-PeriodicityArtifacts.pdf (2014 Free Energy Workshop slides)
- 20:01, 29 May 2014 Michael Shirts talk contribs uploaded File:Boston FEC 051914 06 RonLevy.pptx (Ron Levy Presentation, 2014 Workshop on Free Energy Methods in Drug Design)
- 10:19, 25 May 2014 Michael Shirts talk contribs uploaded File:Shirts Workshop dG Methods 2014.pdf (Michael Shirts's talk from Wednesday, May 21st, 2014 at the Workshop for Free Energy Methods in Drug Design)
- 11:09, 18 May 2014 Michael Shirts talk contribs uploaded File:FKBP desmond.tgz (Desmond compatible files for running FKBP.)
- 06:24, 14 March 2014 Matteo talk contribs uploaded File:T4+nphenylglicinonitrile ligand.results.doc (Summary of results for the ligand in water calculations in the tutorial GROMACS 4.6. n-phenylglicinonitrile with T4 lysozyme)
- 06:22, 14 March 2014 Matteo talk contribs uploaded File:T4+nphenylglicinonitrile complex.results.doc (Summary of results for the complex calculations in the tutorial GROMACS 4.6. n-phenylglicinonitrile with T4 lysozyme)
- 06:10, 14 March 2014 Matteo talk contribs uploaded File:InputFiles T4 lysozyme+nphenylglicinonitrile.tar.gz (Input files for GROMACS 4.6 tutorial n-phenylglicinonitrile and T4 lysozyme)
- 06:06, 14 March 2014 Matteo talk contribs uploaded a new version of File:Absolute n-phenylglicinonitrile T4 lysozyme cycle.pdf (.png version)
- 06:02, 14 March 2014 Matteo talk contribs uploaded File:Absolute n-phenylglicinonitrile T4 lysozyme cycle.pdf (Thermodynamic cycle for GROMACS 4.6 tutorial on absolute binding free energy of n-phenylglicinonitrile to T4 lysozyme)
- 17:08, 11 March 2014 David Mobley talk contribs uploaded File:CCP.zip (CCP model binding site minimal set of inputs)
- 19:41, 7 March 2014 David Mobley talk contribs uploaded File:Minimal.tar.gz (T4 L99A/M102Q minimal set of topology/coordinate files.)
- 21:35, 22 December 2013 John Chodera talk contribs uploaded File:Hindered-sidechain-torsion.png (Replica trajectories for the <math>\chi_1</math> angle of T4 lysozyme L99A binding to p-xylene in a Hamiltonian exchange simulation of an absolute alchemical free energy calculation in implicit solvent.)
- 21:05, 22 December 2013 John Chodera talk contribs uploaded File:Gelman-rubin-z-score.png
- 21:04, 22 December 2013 John Chodera talk contribs uploaded File:Gelman-rubin.png
- 20:50, 22 December 2013 John Chodera talk contribs uploaded File:Replica-round-trips.png (Illustration of three replica trajectories in thermodynamic state index (y-axis) plotted as a function of simulation time (x-axis) for a Hamiltonian exchange absolute alchemical free energy calculation for p-xylene binding to T4 lysozyme L99A.)
- 17:03, 22 December 2013 John Chodera talk contribs uploaded File:Automated-equilibration-detection.png (Top: Statistical inefficiency <math>g</math>. Bottom: Number of effectively uncorrelated samples <math>N_{eff}</math>.)
- 15:44, 22 December 2013 John Chodera talk contribs uploaded File:Hamiltonian-exchange-reduced-potential.png (Reduced potential as a function of iteration for Hamiltonian exchange simulation, computed as : <math> u(X_t) = \sum_{k=1}^K u_{s_{kt}}(x_{kt}) </math> where <math>u_i(x)</math> is the reduced potential for thermodynamic state index <math>i</math> and ...)
- 17:33, 26 September 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp (Made the single precision soft core parameters the default.)
- 17:29, 26 September 2013 Michael Shirts talk contribs uploaded a new version of File:Ethanol.mdp (Changed soft core parameters to default to good ones for single precision.)
- 12:14, 27 July 2013 Michael Shirts talk contribs uploaded File:FKBP AMBER GAFF.tgz (Input files for ligands LG2,LG3, LG5, LG8, LG9, L12, L14, L20 bound to FKBP.)
- 07:43, 13 July 2013 Michael Shirts talk contribs uploaded a new version of File:Ligandtranslate.png
- 07:37, 13 July 2013 Michael Shirts talk contribs uploaded File:Ligandtranslate.png
- 17:28, 11 July 2013 Lnaden talk contribs uploaded File:Samplecode.png (Quick image for sample code used in the How-to box)
- 22:28, 1 June 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp (Made changes in defaults that work better for larger ligands)
- 14:08, 23 May 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp (fixing tcouple (upload again).)
- 14:05, 23 May 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp
- 14:04, 23 May 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp (fixed typo in tcoupl)
- 13:07, 17 May 2013 Michael Shirts talk contribs uploaded a new version of File:Expanded.mdp (Suggestions for running in single precision)
- 21:25, 15 April 2013 Michael Shirts talk contribs uploaded File:Expanded.mdp (File for running expanded ensemble calculations)
- 21:50, 23 January 2013 Michael Shirts talk contribs uploaded a new version of File:Ethanol.mdp (added the calc-lambda-neighbors keyword now required in 4.6)
- 16:43, 3 January 2013 Michael Shirts talk contribs uploaded File:Ethanol.mdp (Gromacs .mdp file for ethanol free energy calculations. This will need to be copied to nine new files, one for each value of the lambda coupling variable init_fep_lambda)
- 16:11, 3 January 2013 Michael Shirts talk contribs uploaded File:Ethanol.top (Gromacs .top file for Ethanol in TIP3P water parameterized with OPLS-AA)
- 16:09, 3 January 2013 Michael Shirts talk contribs uploaded File:Ethanol.gro (A gro file for ethanol in water.)
- 10:57, 26 October 2012 Lnaden talk contribs uploaded File:T4-Tol-Imp-Well.png (Added a well to the T4-Toluene system)
- 10:36, 26 October 2012 Lnaden talk contribs uploaded File:T4-Tol-Pull.gif (Pulling animation for toluene)
- 14:20, 25 October 2012 Lnaden talk contribs uploaded File:Implicit color.png (Empty Implicit Solvent Box)
- 14:15, 25 October 2012 Lnaden talk contribs uploaded File:T4-Imp.png (T4 in implicit solvent without toluene present)
- 14:14, 25 October 2012 Lnaden talk contribs uploaded File:T4-Tol-Imp.png (T4 Lysozyme and Toluene in an implicit solvent)
- 14:13, 25 October 2012 Lnaden talk contribs uploaded File:Tol-Nosol.png (Toluene up close, again but for tandem use with example)
- 14:12, 25 October 2012 Lnaden talk contribs uploaded File:Tol-Imp.png (Implicit solvent toluene)
- 16:47, 16 October 2012 Lnaden talk contribs uploaded File:Ethanol in vac small.png (Ethanol in a vacuum environment, small picture to better see whats going on. Rendered in VMD)
- 16:46, 16 October 2012 Lnaden talk contribs uploaded File:TIP3P-Ethanol small.png (Small water box with an ethanol in place. Not equilibrated, rendered in VMD)
- 16:45, 16 October 2012 Lnaden talk contribs uploaded File:TIP3PBox small.png (small TIP3PBox with an ethanol cavity. Not equilibrated, rendered in VMD)
- 16:37, 10 October 2012 Lnaden talk contribs uploaded File:Toluene Phenol Topology.png
- 13:54, 10 October 2012 Lnaden talk contribs uploaded File:Doublearrowupdown.png (Double arrow, pointing down and up)
- 09:54, 10 October 2012 Lnaden talk contribs uploaded File:Blackbox.png (A nice simple black box, for use in examples)
- 09:17, 10 October 2012 Lnaden talk contribs uploaded File:Plus sign.jpg (Simple plus sign, for use in examples )
- 09:12, 10 October 2012 Lnaden talk contribs uploaded File:Ethanol in vac.png (Ethanol by itself, but the boundary is expanded to show a "box" that it is free to explore. All atom, rendered in VMD)
- 08:57, 10 October 2012 Lnaden talk contribs uploaded a new version of File:Waterbox.png (New water box based on where an ethanol should be instead of ethane.)
- 08:55, 10 October 2012 Lnaden talk contribs uploaded File:TIP3P-Ethanol.png (Ethanol in a TIP3P water box. All atom, rendered in VMD)
- 08:55, 10 October 2012 Lnaden talk contribs uploaded File:Ethanol.png (Ethanol, all atom, rendered in VMD)
- 14:53, 9 October 2012 Lnaden talk contribs uploaded File:Doublearrow.png
- 13:41, 9 October 2012 Lnaden talk contribs uploaded File:Toluene.png (Toluene, Rendered in VMD)
- 13:40, 9 October 2012 Lnaden talk contribs uploaded File:T4-Toluene.png (T4-lysozyme with a Toluene at the binding site, Rendered in VMD)
- 13:40, 9 October 2012 Lnaden talk contribs uploaded File:T4-Phenol.png (T4-lysozyme with a Phenol at the binding site, Rendered in VMD)
- 13:39, 9 October 2012 Lnaden talk contribs uploaded File:T4-lysozyme.png (T4-lysozyme protein in implicit solvent. Rendered in VMD)
- 13:38, 9 October 2012 Lnaden talk contribs uploaded File:Phenol.png (Phenol, rendered in VMD)
- 12:58, 9 October 2012 Lnaden talk contribs uploaded File:Waterbox.png (TIP3P water box, not equilibrated, void present where an ethane should be)
- 12:57, 9 October 2012 Lnaden talk contribs uploaded File:Ethanebox.png (Box of TIP3P water molecules and an ethane)
- 12:54, 30 September 2012 Lnaden talk contribs uploaded File:Bootstrap Comparison.png
- 13:50, 28 September 2012 Lnaden talk contribs uploaded File:Cmbox deletion.png
- 13:42, 28 September 2012 Lnaden talk contribs uploaded File:Template-info.png
- 15:12, 26 September 2012 Lnaden talk contribs uploaded File:Bind example.png (Example image of the binding free energy of ligand A and ligand B)
- 16:54, 19 September 2012 Lnaden talk contribs uploaded a new version of File:Linear LJ transformation.png (Mediawiki is flipping out apperntly)
- 16:53, 19 September 2012 Lnaden talk contribs uploaded a new version of File:Linear LJ transformation.png (Trying to upload the right file this time...)
- 16:53, 19 September 2012 Lnaden talk contribs uploaded a new version of File:Linear LJ transformation.png (Added a new copy with a shorter max length.)
- 15:52, 19 September 2012 Lnaden talk contribs uploaded File:Both topologies.png (Image showing a sample of both topology layouts.)
- 10:35, 19 September 2012 Lnaden talk contribs uploaded File:Linear LJ transformation.png (Image of the linear scaling of a Lennard-Jones potential. )
- 09:46, 13 September 2012 Lnaden talk contribs uploaded File:Ambox notice.png
- 08:45, 13 September 2012 Lnaden talk contribs uploaded a new version of File:Transformation small.png (Trying to see if I can get a transparent background)
- 08:44, 13 September 2012 Lnaden talk contribs uploaded File:Transformation small.png (For use with the Fundamentals template)
- 10:48, 28 August 2011 Michael Shirts talk contribs uploaded a new version of File:DESMOND.tgz (cleaned up anthracene test case)
- 10:40, 28 August 2011 Michael Shirts talk contribs uploaded a new version of File:AMBER.tgz (Cleaned up anthracene test case)
- 10:39, 28 August 2011 Michael Shirts talk contribs uploaded a new version of File:GROMACS.tgz (cleaned up anthracene test case)
- 10:36, 28 August 2011 Michael Shirts talk contribs uploaded a new version of File:Energy comparisons.tgz (cleaned up anthracene test case)
- 13:05, 18 May 2011 Michael Shirts talk contribs uploaded File:README.pdf (READ ME description of the benchmark system example files)
- 13:03, 18 May 2011 Michael Shirts talk contribs uploaded File:DESMOND.tgz (DESMOND files for benchmark test set)
- 13:02, 18 May 2011 Michael Shirts talk contribs uploaded File:AMBER.tgz (AMBER files for benchmark test set)
- 13:01, 18 May 2011 Michael Shirts talk contribs uploaded File:GROMACS.tgz (GROMACS files for benchmark test sets)
- 18:34, 16 May 2011 Michael Shirts talk contribs uploaded a new version of File:Energy comparisons.tgz (Updated names)
- 18:22, 16 May 2011 Michael Shirts talk contribs uploaded a new version of File:Energy comparisons.tgz
- 18:18, 16 May 2011 Michael Shirts talk contribs uploaded File:Energy comparisons.tgz (Energy comparisons for the benchmark test set for free energy calculations.)
- 01:04, 29 October 2007 Michael Shirts talk contribs uploaded File:PyMBAR.tgz (A Python implementation of the MBAR method described in [1]. REFERENCES [1] Shirts MR and Chodera JD. Optimal analysis of multiple equilibrium simulations. Submitted, 2007)
- 18:28, 17 October 2007 David Mobley talk contribs uploaded File:Amb2gmx.gz
- 18:20, 17 October 2007 David Mobley talk contribs uploaded File:PyMLWHAM.tgz
- 19:52, 16 October 2007 (no username available) (no username available) uploaded File:Tut.tgz (Zipped tutorial on how to use softcore potentials in amber10)
- 18:39, 9 October 2007 John Chodera talk contribs uploaded File:Alchemistry.jpg (Alchemistry.org logo.)