# Open SourceMolecular Dynamics

### Site Tools

exercises:2016_summer_school:geometry_and_cell_optimization

# Differences

This shows you the differences between two versions of the page.

 exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 06:57]ibethune exercises:2016_summer_school:geometry_and_cell_optimization [2016/08/23 19:18] (current)ibethune Both sides previous revision Previous revision 2016/08/23 19:18 ibethune 2016/08/23 06:57 ibethune 2016/08/22 21:29 ibethune 2016/08/22 21:20 ibethune 2016/08/22 21:18 ibethune 2016/08/22 21:16 ibethune 2016/08/22 21:12 ibethune created 2016/08/23 19:18 ibethune 2016/08/23 06:57 ibethune 2016/08/22 21:29 ibethune 2016/08/22 21:20 ibethune 2016/08/22 21:18 ibethune 2016/08/22 21:16 ibethune 2016/08/22 21:12 ibethune created Line 20: Line 20: ​ - where the template input ''​template.inp''​ is this geometry optimization using the classical forcefield FIST module of CP2K.  You will also need to initial geometry file ''​NaCl.pdb''​. + where the template input ''​template.inp''​ is this geometry optimization using the classical forcefield FIST module of CP2K. <​code>​ <​code>​ Line 91: Line 91: &END MOTION &END MOTION + ​ + + You will also need to initial geometry file ''​NaCl.pdb'':​ + <​code>​ + REMARK ​  4 NaCl COMPLIES WITH FORMAT V. 2.0 + CRYST1 ​   5.620    5.620    5.620  90.00  90.00  90.00 P 1 + HETATM ​   1 Na   ​NMO ​    ​0 ​      ​0.000 ​  ​0.000 ​  ​0.000 ​ 1.00  0.00      NMO Na + HETATM ​   2 Cl   ​CMO ​    ​0 ​      ​2.810 ​  ​2.810 ​  ​2.810 ​ 1.00  0.00      CMO Cl + HETATM ​   3 Na   ​NMO ​    ​0 ​      ​0.000 ​  ​2.810 ​  ​2.810 ​ 1.00  0.00      NMO Na + HETATM ​   4 Cl   ​CMO ​    ​0 ​      ​2.810 ​  ​0.000 ​  ​0.000 ​ 1.00  0.00      CMO Cl + HETATM ​   5 Na   ​NMO ​    ​0 ​      ​2.810 ​  ​0.000 ​  ​2.810 ​ 1.00  0.00      NMO Na + HETATM ​   6 Cl   ​CMO ​    ​0 ​      ​0.000 ​  ​2.810 ​  ​0.000 ​ 1.00  0.00      CMO Cl + HETATM ​   7 Na   ​NMO ​    ​0 ​      ​2.810 ​  ​2.810 ​  ​0.000 ​ 1.00  0.00      NMO Na + HETATM ​   8 Cl   ​CMO ​    ​0 ​      ​0.000 ​  ​0.000 ​  ​2.810 ​ 1.00  0.00      CMO Cl + TER       ​9 ​     UNK     ​0 ​ + END