[gmx-users] Thermodynamic integration with Martini force field
Carola.vonDeuster at mpikg.mpg.de
Tue Apr 28 19:43:26 CEST 2009
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users