- Email: email@example.com
- Registered on: 05/22/2018
- Last connection: 10/24/2019
- 05:14 PM GROMACS Bug #3122 (Rejected): Coul-SR reports numbers of unknown origin
- Say I have a system composed of sodium and a chloride atom, which are separated by 1 nm. Under the non-periodic condi...
- 07:51 PM GROMACS Bug #2941 (Closed): OpenCL fail in osx 10.13.6
- I have compiled the gromacs 2019.2 in osx 10.13.6 with intel compiler and it gives
- 04:15 PM GROMACS Bug #2865: OpenCL error with mdrun
- I have compiled it with the gcc7 and it doesn't seem to work either.
- 10:56 AM GROMACS Bug #2865 (Closed): OpenCL error with mdrun
- I have tried to compile the GROMACS 2019.1 and 2019.0 on OSX 10.13.6 with Radeon Pro 580 and intel compiler 2019.2.
- 02:12 PM GROMACS Bug #2804 (Rejected): Cannot append trajectory after no append flag is used
- Suppose I want to run a simulation and it failed half way after a checkpoint file has been written....
- 11:23 AM GROMACS Bug #2717 (Closed): mdrun runs infinitely when checkpoint file is beyond the designated end point
- Say I have a tpr file which I say in the mdp file for it to runs for 50 ns and I stopped the simulation at 31 ns.
- 11:16 PM GROMACS Bug #2639: Turning on soft-core coul changes the dhdl of a ligand which has partial charge of zero
- I have checked and the pressure is indeed fixed and thus, I haven't compiled Gromacs wrongly.
- 11:12 PM GROMACS Bug #2639: Turning on soft-core coul changes the dhdl of a ligand which has partial charge of zero
- Many thanks for fixing the bug. I have just compiled the new version and tested it. However, it seems that the proble...
- 02:54 PM GROMACS Bug #2640 (Closed): coul-lambda affects the pressure computation of a ligand with zero partial charge
- This is a simplified and corrected version of the issue 2600.
I'm trying to compute the decoupling free energy of vd...
- 02:43 PM GROMACS Bug #2639 (Rejected): Turning on soft-core coul changes the dhdl of a ligand which has partial charge of zero
- This is a simplified version of the issue 2580 and 2573.
I'm trying to compute the decoupling free energy of vdw int...
Also available in: Atom