Differences

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

--- exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:36] – mwatkins
+++ exercises:2015_cecam_tutorial:forcefields [2015/09/01 21:39] – mwatkins
@@ Line 62: / Line 62: @@
   &GEO_OPT
     MINIMIZER LBFGS
+    #just do 100 steps,
+    #we only want to remove bad contacts
     MAX_ITER 100
   &END
+&END MOTION
+</code>
+Now we can start to equilibriate the system in MD
+<code>
+&FORCE_EVAL
+  METHOD FIST
+  &MM
+    &FORCEFIELD
+      parm_file_name toppar/par_all27_prot_lipid.prm
+      parmtype CHM
+      &SPLINE
+         EMAX_SPLINE 1000000
+         RCUT_NB 10.0
+      &END
+    &END FORCEFIELD
+    &POISSON
+      &EWALD
+        EWALD_TYPE spme
+        ALPHA .44
+        GMAX 36
+        O_SPLINE 6
+      &END EWALD
+    &END POISSON
+  &END MM
+  &SUBSYS
+    &CELL
+      ABC 40.685 42.380 46.291
+    &END CELL
+    &TOPOLOGY
+      COORD_FILE_NAME solvate.pdb
+      COORDINATE pdb
+      CONN_FILE_FORMAT psf
+      CONN_FILE_NAME solvate.psf
+    &END TOPOLOGY
+    &PRINT
+      &TOPOLOGY_INFO
+         PSF_INFO
+      &END
+    &END
+  &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+  PROJECT ubiquitin_md
+  RUN_TYPE MD
+&END GLOBAL
+&EXT_RESTART
+  RESTART_FILE_NAME ubiquitin_mini-1.restart
+  RESTART_DEFAULT F
+  RESTART_POS T
+&END EXT_RESTART
+&MOTION
   &MD
     ENSEMBLE NVT
@@ Line 79: / Line 136: @@
 &END MOTION
 </code>
+We take the coordinates from previous minimization run using the external restart option in CP2K. Hopefully this works for you and you can explore the MD facilities in the code.