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- Last connection: 05/17/2019
- 09:58 AM GROMACS Feature #2956 (New): SAXS resolution
I tried to calculate SAXS scattering corves using gmx saxs. It works but it is impossible to change resolution....
- 01:23 PM GROMACS Bug #1491: number of atoms
- Yes, indeed the showed number of degrees of freedom is consistent with calculated kintic energy, i.e. 0 degrees in ca...
- 11:12 AM GROMACS Bug #1491: number of atoms
- OK, now I see the problem, it is center-of-mass motion removal. When I run with "comm-mode None" the kinetic energy o...
- 01:10 AM GROMACS Bug #1491: number of atoms
- I simulated two water molecules at 300K:
1SOL OW 1 0.722 2.494 0.828 0.0127 0.078...
- 12:09 AM GROMACS Bug #1491 (Rejected): number of atoms
- I did some tests with gas phase, modeling with very limited number of atoms. It looks like in energy calculations eit...
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