- Timestamp:
- 09/05/08 11:49:42 (16 years ago)
- Branches:
- master
- Children:
- fafe4d6
- Parents:
- 2ebb8b6
- File:
-
- 1 edited
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cnteny.f
r2ebb8b6 rbd2278d 1 c**************************************************************2 c 3 cThis file contains the subroutines: cnteny4 c 5 cCopyright 2005 Frank Eisenmenger, U.H.E. Hansmann,6 cShura Hayryan, Chin-Ku7 cCopyright 2007 Frank Eisenmenger, U.H.E. Hansmann,8 cJan H. Meinke, Sandipan Mohanty9 c 10 c**************************************************************1 ! ************************************************************** 2 ! 3 ! This file contains the subroutines: cnteny 4 ! 5 ! Copyright 2005 Frank Eisenmenger, U.H.E. Hansmann, 6 ! Shura Hayryan, Chin-Ku 7 ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann, 8 ! Jan H. Meinke, Sandipan Mohanty 9 ! 10 ! ************************************************************** 11 11 12 12 subroutine cnteny(nml) 13 13 14 c................................................................................15 cPURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters16 c 17 cCALLS: nursat18 c................................................................................14 ! ................................................................................ 15 ! PURPOSE: Calculate atomic contact energy of molecule 'nml' with ECEPP parameters 16 ! 17 ! CALLS: nursat 18 ! ................................................................................ 19 19 20 20 include 'INCL.H' … … 31 31 if (ntlvr.eq.0) then 32 32 write (*,'(a,i4)') 33 #' cnteny> No variables defined in molecule #',nml33 & ' cnteny> No variables defined in molecule #',nml 34 34 return 35 35 endif … … 178 178 ir=nursat(i) 179 179 write(*,'(1x,i4,1x,a4,1x,a4,a2,e11.4)') ir,seq(ir),nmat(i), 180 #': ',ey180 & ': ',ey 181 181 endif 182 182 enddo
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