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Improved.

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1 parent 18cdc7f commit 4562d499e6b8ca41ebc47e5432219928e8890b7e @vitroid committed Jun 20, 2012
Showing with 4 additions and 2 deletions.
  1. +1 −1 berendsen.f90
  2. +1 −1 property.f90
  3. +2 −0 test.input
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@@ -7,7 +7,7 @@ module berendsen
subroutine berendsen_read_bere(FILE)
integer, intent(IN) :: FILE
- read(FILE,*) temp0, tau
+ read(FILE,*) temp0, tau ! set temperature in K, time scale in ps.
end subroutine berendsen_read_bere
! must be called after property_kineticenergy
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@@ -43,7 +43,7 @@ subroutine property_kineticenergy
enddo
! ek in g/mol * (A/ps)^2 == 10 J/mol
ek = ek * 0.01 ! kJ/mol 3NkbT = 2Ek
- temperature = ek * 1d-3 * 2d0 /(3d0 * num_molecule * kB)
+ temperature = ek * 1d3 * 2d0 /(3d0 * num_molecule * kB)
end subroutine property_kineticenergy
subroutine property_scalevelocity(ratio)
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@@ -1,3 +1,5 @@
+@BERE
+30 100
@NLOG
1000
@MDLP

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