********>Bugfix 10:
Authors: Yong Duan
Date: 06/01/2004
Programs: LEaP
Description: The leaprc.ff03 file loads the N-terminal and C-terminal
libraries from ff94 after loading the ff03 libraries. This has
the effect of using the old charges for ACE and NME. To get the
correct values, one needs to change the order in which these
files are loaded.
Fix: Apply the following patch to $AMBERHOME/dat/leap/cmd/leaprc.ff03:
------------------------------------------------------------------------------
*** leaprc.ff03 2004/03/16 23:34:19 8.1
--- leaprc.ff03 2004/06/02 00:36:40
***************
*** 88,97 ****
frcmod03 = loadamberparams frcmod.ff03
#
- # Load amino acid libraries.
- #
- loadOff all_amino03.lib
- #
# Load water and ions
#
loadOff ions94.lib
--- 88,93 ----
***************
*** 112,117 ****
--- 108,114 ----
#
loadOff all_aminoct94.lib
loadOff all_aminont94.lib
+ loadOff all_amino03.lib
#
# Define the PDB name map for the amino acids and DNA.
------------------------------------------------------------------------------
Temporary workarounds: none