Justin Lemkul
- Email: jalemkul@vt.edu
- Registered on:
- Last connection: 11/20/2019
Issues
- Assigned issues: 0
- Reported issues: 87
Projects
- GROMACS (Developer, 01/06/2011)
- Next-generation analysis tools (Developer, 05/18/2013)
- Source code reorganization (Developer, 05/18/2013)
Activity
10/23/2020
- 02:46 PM GROMACS Revision 67ad0940: Shortened anisotropic polarization output name for better readability
10/20/2020
- 03:27 PM GROMACS Revision 7c8ded1c: Removed non-existent debugging function
- 02:54 PM GROMACS Revision 05499e93: Re-write of Drude/LP exclusion and pair generation. Now fully correct.
06/09/2020
- 07:47 PM GROMACS Revision 187dc88b: Updates for Drude x/v communication.
06/08/2020
- 06:06 PM GROMACS Revision b693636c: Updates for Drude x/v communication.
09/21/2019
- 12:37 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
- Outstanding - thanks for the hard work in tracking this down. That was a tricky issue!
09/03/2019
- 09:16 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
- Berk Hess wrote:
> A question about other MD packages. Do other packages have a coupling option equivalent to "semi-...
08/28/2019
- 05:09 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
- jose flores-canales wrote:
> I think this is expected. Once I forgot to choose isotropic NPT in a protein-solvent sy...
08/27/2019
- 05:13 PM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
- Berk Hess wrote:
> Thanks Alexander, but Justin (only) needs "the topology of NEC to generate a CHARMM PSF".
I as...
08/26/2019
- 01:39 AM GROMACS Bug #2867: abnormal box fluctuations on GPUs still there
- Berk Hess wrote:
> I now have 140 ns of 13% larger area run and the surface tension is 36 +-68 bar*nm. So it's zero ...
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