- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
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- 1 edited
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enyreg.f
r2ebb8b6 rbd2278d 3 3 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 4 4 ! Jan H. Meinke, Sandipan Mohanty 5 c*******************************5 ! ******************************* 6 6 real*8 function enyreg(nml) 7 7 8 c----------------------------------------------------9 c 10 cPURPOSE: sum( ( R_i - R^ref_j )**2 )11 c 12 cwith: R_i - atom position i in SMMP structure13 cR^ref_j - corresponding atom j in PDB str.14 c 15 cCALLS: none16 c 17 c----------------------------------------------------8 ! ---------------------------------------------------- 9 ! 10 ! PURPOSE: sum( ( R_i - R^ref_j )**2 ) 11 ! 12 ! with: R_i - atom position i in SMMP structure 13 ! R^ref_j - corresponding atom j in PDB str. 14 ! 15 ! CALLS: none 16 ! 17 ! ---------------------------------------------------- 18 18 19 19 include 'INCL.H' … … 29 29 30 30 eny = eny + (xat(i)-xatp(j))**2+(yat(i)-yatp(j))**2+ 31 #(zat(i)-zatp(j))**231 & (zat(i)-zatp(j))**2 32 32 endif 33 33 enddo ! atoms
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