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This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | User | Description | Versions |
|---|---|---|---|---|---|---|
| 09:57, 30 April 2020 | 1200x628--JCIM CFP FreeEnergySI-NO-Deadline.png (file) |  |
849 KB | Hannahbruce | 1 | |
| 19:30, 18 December 2014 | 2014 Vertex Mobley.pdf (file) |  |
10.44 MB | Lnaden | David Mobley's slides. Recovered from before the pre-spam backup restore. | 1 |
| 22:45, 26 May 2016 | 2016 Vertex.pdf (file) | |
26.56 MB | David Mobley | Mobley's 2016 Vertex talk | 1 |
| 10:40, 28 August 2011 | AMBER.tgz (file) |  |
15.54 MB | Michael Shirts | Cleaned up anthracene test case | 2 |
| 06:06, 14 March 2014 | Absolute n-phenylglicinonitrile T4 lysozyme cycle.pdf (file) |  |
612 KB | Matteo | .png version | 2 |
| 09:42, 8 May 2023 | Acellera.png (file) |  |
22 KB | Hannahbruce | 1 | |
| 16:52, 7 February 2018 | Acellera 500px.png (file) |  |
21 KB | Mjschnie | Acellera | 1 |
| 10:32, 23 February 2024 | Acellera TX logo 300.png (file) |  |
32 KB | Jenke Scheen | 1 | |
| 15:37, 20 January 2020 | Acs-comp.jpg (file) |  |
204 KB | Hannahbruce | 1 | |
| 18:39, 9 October 2007 | Alchemistry.jpg (file) |  |
28 KB | John Chodera | Alchemistry.org logo. | 1 |
| 09:17, 16 November 2019 | Alkermes.png (file) |  |
31 KB | Hannahbruce | 1 | |
| 18:28, 17 October 2007 | Amb2gmx.gz (file) | |
8 KB | David Mobley | 1 | |
| 09:46, 13 September 2012 | Ambox notice.png (file) |  |
3 KB | Lnaden | 1 | |
| 19:08, 10 March 2016 | Astex.png (file) |  |
6 KB | Mjschnie | 1 | |
| 11:54, 19 February 2018 | AstraZeneca 500px.png (file) |  |
32 KB | Mjschnie | 1 | |
| 17:03, 22 December 2013 | Automated-equilibration-detection.png (file) |  |
38 KB | John Chodera | Top: Statistical inefficiency <math>g</math>. Bottom: Number of effectively uncorrelated samples <math>N_{eff}</math>. | 1 |
| 13:09, 23 October 2020 | BI.jpg (file) |  |
41 KB | Hannahbruce | 2 | |
| 10:52, 19 February 2018 | Biki 500px.jpg (file) |  |
572 KB | Mjschnie | 1 | |
| 15:12, 26 September 2012 | Bind example.png (file) |  |
69 KB | Lnaden | Example image of the binding free energy of ligand A and ligand B | 1 |
| 10:07, 16 October 2019 | Biogen.png (file) |  |
19 KB | Hannahbruce | 1 | |
| 17:01, 25 November 2019 | Biovia.jpg (file) |  |
136 KB | Hannahbruce | 1 | |
| 09:54, 10 October 2012 | Blackbox.png (file) |  |
1 KB | Lnaden | A nice simple black box, for use in examples | 1 |
| 12:54, 30 September 2012 | Bootstrap Comparison.png (file) |  |
26 KB | Lnaden | 1 | |
| 20:01, 29 May 2014 | Boston FEC 051914 06 RonLevy.pptx (file) | |
4.91 MB | Michael Shirts | Ron Levy Presentation, 2014 Workshop on Free Energy Methods in Drug Design | 1 |
| 15:52, 19 September 2012 | Both topologies.png (file) |  |
163 KB | Lnaden | Image showing a sample of both topology layouts. | 1 |
| 14:08, 8 October 2019 | CCG.png (file) |  |
49 KB | Hannahbruce | Chemical computing group high-resolution logo | 2 |
| 17:08, 11 March 2014 | CCP.zip (file) | |
29.48 MB | David Mobley | CCP model binding site minimal set of inputs | 1 |
| 13:50, 28 September 2012 | Cmbox deletion.png (file) |  |
2 KB | Lnaden | 1 | |
| 10:22, 12 May 2023 | Conference2023.jpeg (file) |  |
315 KB | Hannahbruce | 1 | |
| 05:50, 20 February 2017 | Cp xvg.sh.zip (file) | |
301 bytes | Matteo | simple example script to add to the tutorial "Absolute Free Energy Calculations - Gromacs 2016" | 1 |
| 15:51, 1 March 2023 | Cresset.jpg (file) |  |
32 KB | Hannahbruce | 2 | |
| 17:01, 7 February 2018 | Cresset Software Logo 500px.jpg (file) |  |
68 KB | Mjschnie | 2 | |
| 10:48, 28 August 2011 | DESMOND.tgz (file) | |
63.87 MB | Michael Shirts | cleaned up anthracene test case | 2 |
| 15:00, 24 December 2019 | DassaultSystemes.png (file) |  |
24 KB | Hannahbruce | 1 | |
| 04:10, 2 April 2024 | Day1.png (file) |  |
135 KB | Jenke Scheen | 5 | |
| 04:10, 2 April 2024 | Day2.png (file) |  |
144 KB | Jenke Scheen | 7 | |
| 14:41, 21 March 2024 | Day2 2.png (file) |  |
232 KB | Jenke Scheen | 1 | |
| 14:53, 9 October 2012 | Doublearrow.png (file) |  |
1 KB | Lnaden | 1 | |
| 13:54, 10 October 2012 | Doublearrowupdown.png (file) |  |
1 KB | Lnaden | Double arrow, pointing down and up | 1 |
| 10:36, 28 August 2011 | Energy comparisons.tgz (file) | |
194 KB | Michael Shirts | cleaned up anthracene test case | 4 |
| 17:02, 7 February 2018 | Entasis Therapeutics 500px.jpg (file) |  |
60 KB | Mjschnie | 1 | |
| 12:57, 9 October 2012 | Ethanebox.png (file) |  |
185 KB | Lnaden | Box of TIP3P water molecules and an ethane | 1 |
| 16:09, 3 January 2013 | Ethanol.gro (file) | |
182 KB | Michael Shirts | A gro file for ethanol in water. | 1 |
| 17:29, 26 September 2013 | Ethanol.mdp (file) | |
5 KB | Michael Shirts | Changed soft core parameters to default to good ones for single precision. | 3 |
| 08:55, 10 October 2012 | Ethanol.png (file) |  |
23 KB | Lnaden | Ethanol, all atom, rendered in VMD | 1 |
| 16:11, 3 January 2013 | Ethanol.top (file) | |
4 KB | Michael Shirts | Gromacs .top file for Ethanol in TIP3P water parameterized with OPLS-AA | 1 |
| 09:12, 10 October 2012 | Ethanol in vac.png (file) |  |
4 KB | Lnaden | Ethanol by itself, but the boundary is expanded to show a "box" that it is free to explore. All atom, rendered in VMD | 1 |
| 16:47, 16 October 2012 | Ethanol in vac small.png (file) |  |
3 KB | Lnaden | Ethanol in a vacuum environment, small picture to better see whats going on. Rendered in VMD | 1 |
| 17:33, 26 September 2013 | Expanded.mdp (file) | |
6 KB | Michael Shirts | Made the single precision soft core parameters the default. | 7 |
| 12:14, 27 July 2013 | FKBP AMBER GAFF.tgz (file) | |
5.29 MB | Michael Shirts | Input files for ligands LG2,LG3, LG5, LG8, LG9, L12, L14, L20 bound to FKBP. | 1 |
