********> bugfix 2 Author: Romain Wolf Date: 26 January 2010 Programs: pbsa Severity: minor Description: This patch allows pbsa to work with halogen-containing molecules using the gaff force field. Fix: Apply the following fix to amber11/src/pbsa/sa_driver.f --------------------------------------------------------------------------- --- sa_driver.f 4 Jan 2010 23:48:17 -0000 10.9 +++ sa_driver.f 20 Jan 2010 16:03:07 -0000 10.10 @@ -520,6 +520,9 @@ isymbl(iatm)(1:1) == 'n' .or. & isymbl(iatm)(1:1) == 'o' .or. & isymbl(iatm)(1:1) == 'p' .or. & + isymbl(iatm)(1:1) == 'f' .or. & + isymbl(iatm)(1:1) == 'b' .or. & + isymbl(iatm)(1:1) == 'i' .or. & isymbl(iatm)(1:1) == 's' ) radi(iatm) = rin(iatm) end do --------------------------------------------------------------------------- Workarounds: none