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Justin Lemkul

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11/28/2017

12:36 PM GROMACS Bug #2301: Group cut-off scheme grompp error: Could not find energy term named 'Xi-0-Protein_LIG'
Berk Hess wrote:
> The terms would be in the energy file when you set print-nose-hoover-chain-variables=yes in your ...

11/27/2017

02:07 AM GROMACS Bug #2301: Group cut-off scheme grompp error: Could not find energy term named 'Xi-0-Protein_LIG'
Yu Du wrote:
> Justin Lemkul wrote:
> > Can you please try my proposed solution? Irrespective of the number of chai...

11/26/2017

03:26 PM GROMACS Bug #2301: Group cut-off scheme grompp error: Could not find energy term named 'Xi-0-Protein_LIG'
Yu Du wrote:
> Justin Lemkul wrote:
> > Indeed, the NH chain terms are not there. But this is the default behavior ...
02:14 PM GROMACS Bug #2301: Group cut-off scheme grompp error: Could not find energy term named 'Xi-0-Protein_LIG'
Indeed, the NH chain terms are not there. But this is the default behavior as these quantities are typically not usef...

08/16/2017

03:48 PM GROMACS Bug #2232 (New): pdb2gmx can't form special bonds with terminal patched atoms
We have a system that requires a metal coordination to a C-terminal oxygen atom and therefore is represented with a c...
03:41 PM GROMACS Bug #2231 (New): convert-tpr aborts when saving subset of the system
We're running into a strange issue in which @convert-tpr@ fails to save a subset of a system. A colleague is trying t...

08/04/2017

07:33 PM GROMACS Bug #2222 (Closed): Gromacs 2016.3 not opening custom .rtp files but version 5.1.2 does open it

08/02/2017

07:00 PM GROMACS Bug #2222 (Feedback wanted): Gromacs 2016.3 not opening custom .rtp files but version 5.1.2 does open it
This works perfectly fine for me in 2016.3. The absence of methane.rtp in the screen output and subsequent failure su...

06/09/2017

04:20 PM GROMACS Task #2202: stop using cute abbreviations in help files
There is another in a fatal error about .hdb files:
gmxpreprocess/h_db.cpp: gmx_fatal(FARGS, "Error in hdb ...

05/28/2017

09:38 PM GROMACS Bug #2191 (Rejected): ubuntu 17.04 can not install gromacs-5.1.4
Please use the gmx-users mailing list to troubleshoot issues. You have provided no diagnostically useful information ...

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