| Administrator | kaihsu |
| Barostat | Berendsen |
| Boundary condition | periodic (in all directions) |
| Created | 2008-03-18 20:08:56 |
| Electrostatics | particle-mesh Ewald |
| Electrostatics cut-off | 1.0 |
| Ensemble | NpT (isothermal-isobaric) |
| Forcefield | unknown |
| Hydrogen | LINCS |
| Input file | Kir2.1 (closed-state chimera-templated) in lipid bilayer;
production run after restrained equilibration (with ion in cavity
initially): KDB S302 'cavity'; downsampled from BioSimGrid_GB-OXF_4895,
BioSimGrid_GB-OXF_4955, and BioSimGrid_GB-OXF_5015;2QKS;cavityKDB.mdp;cavityKDB.xtc ... ;cavityKDB.pdb; |
| Is interactive | 0.0 |
| Is released | 1.0 |
| Is submitted | 1.0 |
| Is vetted | 1.0 |
| Method | molecular dynamics |
| Name | Kir2.1 (closed-state chimera-templated) in lipid bilayer;
production run after restrained equilibration (with ion in cavity
initially): KDB S302 'cavity'; downsampled from BioSimGrid_GB-OXF_4895,
BioSimGrid_GB-OXF_4955, and BioSimGrid_GB-OXF_5015 |
| Number of atoms | 208752 |
| Number of chains | 59113 |
| Number of equilibration steps | 0 |
| Number of frames | 201 |
| Number of processors | 0 |
| Number of residues | 60404 |
| Owner | kaihsu |
| PDB reference | 2QKS |
| PDB link | RCSB entry for PDB code 2QKS |
| Platform | unknown |
| Pressure | 100000.0 |
| Program | GROMACS |
| Recording frequency | 10.0 |
| Solvent | unknown |
| Temperature | 310.0 |
| Thermostat | Berendsen |
| Thermostat relax time | 0.1 |
| Timestep | 0.002 |
| Trajectory type | unknown |
| Unit shape | semi-isotropic: non-cubic (rectangular) box |
| gid | BioSimGrid_GB-OXF_5039 |
| id | 5039 |