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Kevin Daly

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10/22/2010

03:21 PM GROMACS Bug #592: Long-range LJ correction for test particle insertion
(In reply to comment #4)
> Could you please confirm that I fixed this issue?
> Then we can close the bug.
>
> Berk
>...

10/13/2010

04:26 PM GROMACS Bug #590: Problem with PME and Test particle insertion
Created an attachment (id=555)
Modified tpi.c that prints out insertion coordinates
04:24 PM GROMACS Bug #590: Problem with PME and Test particle insertion
(In reply to comment #7)
> But you can't directly compare one frame with plain Gromacs.
> You seem to be inserting th...
06:40 AM GROMACS Bug #590: Problem with PME and Test particle insertion
Created an attachment (id=554)
Input files to test bug fix
06:39 AM GROMACS Bug #590: Problem with PME and Test particle insertion
Thank you for taking the time to fix the LR electrostatics. I ran some tests again, and the LR energies are now of th...

10/10/2010

07:59 PM GROMACS Bug #592: Long-range LJ correction for test particle insertion
Created an attachment (id=552)
Input files
07:58 PM GROMACS Bug #592 (Closed): Long-range LJ correction for test particle insertion
When inserting a molecule with multiple atoms, Gromacs does not appear to compute <C6> properly for the long-range co...

10/08/2010

09:29 AM GROMACS Bug #590: Problem with PME and Test particle insertion
Created an attachment (id=550)
Input files
09:23 AM GROMACS Bug #590 (Closed): Problem with PME and Test particle insertion
Recently I ran some test particle insertion simulations of TIP4P/2005 water to measure the chemical potential at 470...

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