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ProzacR

atsiskiria suvienetai metadinamika plumed

Feb 15th, 2018
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  1. #ABCDEF
  2. c1: CENTER ATOMS=1-3667
  3. c2: CENTER ATOMS=3668-7334
  4. c3: CENTER ATOMS=7335-11001
  5. c4: CENTER ATOMS=11002-14668
  6. c5: CENTER ATOMS=14669-18335
  7. c6: CENTER ATOMS=18336-22002
  8.  
  9. #DISTANCE ATOMS=c1,c4 LABEL=d1
  10. #DISTANCE ATOMS=c2,c5 LABEL=d2
  11. #DISTANCE ATOMS=c3,c6 LABEL=d3
  12. #vidurkis:
  13. DISTANCES GROUP=c1,c2,c3,c4,c5,c6 MEAN LABEL=d1
  14.  
  15. metad: METAD ARG=d1.mean PACE=1 HEIGHT=2.4 SIGMA=0.7 FILE=HILLSwtABCDEF
  16. #BIASFACTOR=100 TEMP=300.0
  17.  
  18. PRINT ARG=* STRIDE=10 FILE=COLVAR_ABCDEF_metadinamikawt
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