********>Bugfix 13: Author: Jun Wang Date: Thu Nov 18 09:59:25 2010 -0500 Program(s): the ff03 force field Description: - A fix to NPRO charges The original total charge of NPRO was 0.9 instead of 1.0. Apply this patch in $AMBERHOME ------------------------------------------------------------------------------ --- dat/leap/prep/all_aminont03.in +++ dat/leap/prep/all_aminont03.in @@ -673,8 +673,8 @@ PROLINE 2 DUMM DU M 1 0 -1 1.449 0.000 0.000 0.00000 3 DUMM DU M 2 1 0 1.522 111.100 0.000 0.00000 4 N N3 M 3 2 1 1.335 116.600 180.000 -0.421739 - 5 H2 H E 4 3 2 1.010 60.000 90.000 0.421870 - 6 H3 H E 4 3 2 1.010 60.000 -90.000 0.421870 + 5 H2 H E 4 3 2 1.010 60.000 90.000 0.471857 + 6 H3 H E 4 3 2 1.010 60.000 -90.000 0.471857 7 CD CT 3 4 3 2 1.458 126.100 356.100 0.048486 8 HD2 HP E 7 4 3 1.090 109.500 80.000 0.039901 9 HD3 HP E 7 4 3 1.090 109.500 320.000 0.039901 ----------------------------------------------------------------------------- Temporary Workarounds: None