Re: [gmx-users] GFP Simulation

2010-09-09 Thread Veera Krasnenko
> Dear Gmxers, > > I am working on a new project and I plan to do some molecular dynamic > simulation on an engineered GFP molecule. I have been searching for the > parameters for the GFP chromophore without success. Could some one help > me? Any > reference or parameters will be appreciated. Nath

Re: [gmx-users] problem with g_energy tool

2007-01-02 Thread Veera Krasnenko
. Selleks võtsin keskmine 200 viimasest ps. Kui arvutada toodud valemi järgi Ezero - kT ln , tulemused ei pea erinema sellega: - kT ln , aga nad erinevad ja need infinitiivid ei kao. Kas jälle mingit ebatäpsus programmis või... Äkki Teil on mingit seletus? Lugupidamisega, Veera Krasnenko > Ve

[gmx-users] problem with g_energy tool

2006-12-31 Thread Veera Krasnenko
Dear All, Could you help me to identify what is going wrong in our calculations We run g_energy tool with results produced by mdrun (GROMACS). And we got the follow output: "... Statistics over 151 steps [ 0. thru 3000.0002 ps ], 5 data sets Energy Average RMSD