[gmx-users] drug-enzyme simulation.
n.gandhiau at gmail.com
Sun Mar 29 01:59:45 CET 2009
1) I m running a drug -enzyme simulation. I ran 62 ps of simulated
annealing followed by production runs of 5ns usng NPT and PBC and
PME.. After 5ns, the protein moves far away from the ligand. I
checked the 4ns gro files, the ligand and protein are bound together,
but its only that 5ns gives issues.
2) I ran another similar but smaller system and the complex is stable
even after 8ns.
What went wrong with the simulations in case 1? Is there a way to fix
Your help is much appreciated.
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
More information about the gromacs.org_gmx-users