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Vitaly Kocherbitov

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05/17/2019

09:58 AM GROMACS Feature #2956 (New): SAXS resolution
Hi!
I tried to calculate SAXS scattering corves using gmx saxs. It works but it is impossible to change resolution....

05/01/2014

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...

04/30/2014

01:10 AM GROMACS Bug #1491: number of atoms
I simulated two water molecules at 300K:
water
6
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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