HILLSPOT: Difference between revisions

Latest revision as of 11:57, 16 October 2024

During the metadynamics simulation, the time-dependent bias potential (see MDALGO) is written in file HILLSPOT using the same format as for the PENALTYPOT file. If the metadynamics is performed as a sequence of shorter runs (which is recommended), the HILLSPOT file should be copied into PENALTYPOT at the end of each run. The following is an example of script running the sequence of 100 simulations:

#!/bin/bash
i=1
while [ $i -le 100 ]
do
  cp POSCAR POSCAR.$i
  ./vasp
  cp CONTCAR POSCAR
  cp REPORT REPORT.$i
  cp HILLSPOT PENALTYPOT
  let i=i+1
done

Related Tags and Sections

HILLS_BIN, HILLS_H, HILLS_W, MDALGO

@@ Line 1: / Line 1: @@
-During the metadynamics simulation, the  ime-dependent bias potential (see {{TAG|MDALGO}}) is written in file {{TAG|HILLSPOT}} using the same format as for the {{TAG|PENALTYPOT}} file. If the metadynamics is performed as a sequence of shorter runs (which is recommended), the {{TAG|HILLSPOT}} file should be copied into {{TAG|PENALTYPOT}} at the end of each run. The following is an example of script running the sequence of 100 simulations:
+During the metadynamics simulation, the  time-dependent bias potential (see {{TAG|MDALGO}}) is written in file {{TAG|HILLSPOT}} using the same format as for the {{TAG|PENALTYPOT}} file. If the metadynamics is performed as a sequence of shorter runs (which is recommended), the {{TAG|HILLSPOT}} file should be copied into {{TAG|PENALTYPOT}} at the end of each run. The following is an example of script running the sequence of 100 simulations:
   #!/bin/bash
   i=1
@@ Line 13: / Line 13: @@
 == Related Tags and Sections ==
-{{TAG|MDALGO}}, {{TAG|HILLSPOT}}
+{{TAG|HILLS_BIN}},
+{{TAG|HILLS_H}},
+{{TAG|HILLS_W}},
+{{TAG|MDALGO}}
 ----
+[[Category:Advanced molecular-dynamics sampling]][[Category:Files]]
-[[The_VASP_Manual|Contents]]
-[[Category:Files]]