Reid Van Lehn
- Email: firstname.lastname@example.org
- Registered on: 01/08/2013
- Last connection: 04/02/2014
- 08:12 PM GROMACS Bug #1166: g_order is incorrect for unsaturated carbons
- I encountered the bug that Chris refers to here and wanted to chime in on its origin in the existing g_order code. Th...
- 04:14 PM GROMACS Feature #1168: g_density does not do what users think it does, given PBC over z and constant pressure simulation
- I'd like to add two more small issues in g_density that I think might want to be clarified or changed and thought thi...
- 12:30 AM GROMACS Bug #1262 (Closed): g_select documentation error
- I found a small error in the g_select documentation. One of the examples is:
All atoms farther than 1 nm of a fixe...
- 05:48 PM GROMACS Bug #1184: Affinity setting failed bug
- Sorry and just to be clear the output of the printf statements was the same independent of whether pinning was on (as...
- 05:47 PM GROMACS Bug #1184: Affinity setting failed bug
- Hi Roland,
I think these processors lack hyper-threading (http://ark.intel.com/products/33081/Intel-Xeon-Processor...
- 04:30 PM GROMACS Bug #1184: Affinity setting failed bug
- A few updates from me:
Using same hardware/software info as in my initial post (i.e. I did not update my Kernel), ...
- 09:02 PM GROMACS Bug #1184 (Closed): Affinity setting failed bug
- I ran into a bug I do not understand today upon upgrading from v. 4.5.5 to v 4.6. I'm using older 8 core Intel Xeon E...
- 05:03 PM GROMACS Bug #1109: gmxcheck and GROMOS 96 bonds
- I implemented the change exactly as Justin suggested above and it works correctly. If only they were all this easy, r...
- 05:36 PM GROMACS Bug #1109 (Closed): gmxcheck and GROMOS 96 bonds
- I was using gmxcheck to check a simple trajectory of surfactants, and get many errors of the type "Distance between a...
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