[gmx-users] Martini domain decomposition problem

Hello. I am trying to simulate a multi-domain protein using the Martini coarse-grained force field. The system consists of ~1600 protein "atoms" and ~26000 Martini water "beads". The water box is large compared to the size of the protein because of the significant conformational changes. The protei

[gmx-users] Gromacs DFTB problem

Dear Gromacs users, I have compiled a DFTB implementation for GROMACS: http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3 The system consists of the catalytic domain of a protein in explicit solvent (TIP3P). Long-range electrostatics is calculated using the PME sch