********>Bugfix 51:
Author: Ross Walker and Wei Zhang
Date: 09/12/2005
Programs: XLeap and tleap
Description: TIP3PBOX and SPCBOX had their angles specified in degrees in the
solvents.lib file but leap expects this value to be in radians.
This does not cause a problem if one uses the solvatebox command
but if one were to save the TIP3PBOX unit or SPCBOX unit directly
as a prmtop and inpcrd file then the box angles will be wrong.
Fix: Apply the following patch to amber8/dat/leap/lib/solvents.lib
------------------------------------------------------------------------------
--- solvents.lib 2005-09-12 11:33:30.000000000 -0700
+++ solvents.lib 2005-09-12 11:34:31.000000000 -0700
@@ -65959,7 +65959,7 @@
"H2" "HW" 0 -1 0.0
!entry.SPCBOX.unit.boundbox array dbl
1.000000
- 90.000000
+ 1.570796
18.774349
18.774349
18.774349
@@ -70795,7 +70795,7 @@
"H2" "HW" 0 -1 0.0
!entry.TIP3PBOX.unit.boundbox array dbl
1.000000
- 90.000000
+ 1.570796
18.774349
18.774349
18.774349
-------------------------------------------------------------------------------
Temporary workaround: Do not use the TIP3PBOX and SPCBOX units directly - only
use them with the solvatebox or solvateoct commands.