[gmx-users] Thermodynamic integration with Martini force field

[Carola vonDeuster]

Dear Martini and GROMACS users,

I am trying to perform thermodynamic integration on cg simulations using the Martini FF and GROMACS version 3.3.1 with double precision 
on a system containing a protein, lipids, water and Cl- ions. In the first test runs I tried to change the Martini atom type Qd to Q0, 
with a lambda of 0.5 and 0.25. The test simulations (2ns) are running, but the dgdl.xvg file writes out zeros. Also the mdrun option -sepdvdl shows that the energies are zero. I am using the mdp file from the Martini homepage and added the parameters for TI at the very end. I did not change any other parameter in the mdp file. I am right now out of ideas, how to solve this problem. Has anyone experienced this problem before?

Caro

    

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