Changeset 3fbbfbb for enyshe_p.f
- Timestamp:
- 06/16/10 08:25:47 (14 years ago)
- Branches:
- master
- Children:
- 5fef0d7
- Parents:
- 9f146fa
- File:
-
- 1 edited
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enyshe_p.f
r9f146fa r3fbbfbb 13 13 real*8 function enyshe(nml) 14 14 15 ! ............................................................................ 16 ! 17 ! PURPOSE: Calculate internal energy of molecule 'nml' with ECEPP parameters 18 ! 19 ! CALLS: none 20 ! 21 ! The function loops over all moving sets within the molecule. Within 22 ! this loop it loops over the van-der-Waals domains of each atom in the 23 ! moving set and finally over the atoms that belong to the 1-4 interaction 24 ! set. 25 ! ............................................................................ 15 !> PURPOSE: Calculate internal energy of molecule 'nml' with ECEPP parameters 16 !! 17 !! CALLS: none 18 !! 19 !! The function loops over all moving sets within the molecule. Within 20 !! this loop it loops over the van-der-Waals domains of each atom in the 21 !! moving set and finally over the atoms that belong to the 1-4 interaction 22 !! set. 23 !< ............................................................................ 26 24 27 25 include 'INCL.H'
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