HILLSPOT: Difference between revisions
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During the metadynamics simulation, the | 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 | #!/bin/bash | ||
i=1 | i=1 | ||
while [ $i -le 100 ] | while [ $i -le 100 ] | ||
| Line 12: | Line 11: | ||
let i=i+1 | let i=i+1 | ||
done | done | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|HILLS_BIN}}, | ||
{{TAG|HILLS_H}}, | |||
{{TAG|HILLS_W}}, | |||
{{TAG|MDALGO}} | |||
---- | ---- | ||
[[ | [[Category:Metadynamics|Metadynamics]] | ||
[[Category:Files]] | |||
Latest revision as of 08:16, 29 March 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