********> bugfix.31 Author: (lost) Date: 7/14/95 Programs: Force field Severity: Slight Problem: Wrong type hydrogens (HB2, HB3) on terminal PHE and TYR residues. Affects: The size parameters are slightly different: HA 1.4590 0.0150 Spellmeyer HC 1.4870 0.0157 OPLS More obviously, there will be missing CT-HA bond and angle parameters. Fix: - Make the following change to all_aminont94.in - 'make db94.dat' - in amber41/leap/lib, % tleap > source ff94.cmd > quit % cp all_*94.lib (see amber41/leap/INSTALLDIR) ------------------------------------------------------------------------- *** OLD all_aminont94.in --- NEW all_aminont94.in *************** *** 493,500 8 CA CT M 4 3 2 1.449 121.900 180.000 0.07330 9 HA HP E 8 4 3 1.090 109.500 300.000 0.10410 10 CB CT 3 8 4 3 1.525 111.100 60.000 0.03300 ! 11 HB2 HA E 10 8 4 1.090 109.500 300.000 0.01040 ! 12 HB3 HA E 10 8 4 1.090 109.500 60.000 0.01040 13 CG CA S 10 8 4 1.510 115.000 180.000 0.00310 14 CD1 CA B 13 10 8 1.400 120.000 180.000 -0.13920 15 HD1 HA E 14 13 10 1.090 120.000 0.000 0.13740 --- 493,500 ----- 8 CA CT M 4 3 2 1.449 121.900 180.000 0.07330 9 HA HP E 8 4 3 1.090 109.500 300.000 0.10410 10 CB CT 3 8 4 3 1.525 111.100 60.000 0.03300 ! 11 HB2 HC E 10 8 4 1.090 109.500 300.000 0.01040 ! 12 HB3 HC E 10 8 4 1.090 109.500 60.000 0.01040 13 CG CA S 10 8 4 1.510 115.000 180.000 0.00310 14 CD1 CA B 13 10 8 1.400 120.000 180.000 -0.13920 15 HD1 HA E 14 13 10 1.090 120.000 0.000 0.13740 *************** *** 537,544 8 CA CT M 4 3 2 1.449 121.900 180.000 0.05700 9 HA HP E 8 4 3 1.090 109.500 300.000 0.09830 10 CB CT 3 8 4 3 1.525 111.100 60.000 0.06590 ! 11 HB2 HA E 10 8 4 1.090 109.500 300.000 0.01020 ! 12 HB3 HA E 10 8 4 1.090 109.500 60.000 0.01020 13 CG CA S 10 8 4 1.510 109.470 180.000 -0.02050 14 CD1 CA B 13 10 8 1.400 120.000 180.000 -0.20020 15 HD1 HA E 14 13 10 1.090 120.000 0.000 0.17200 --- 537,544 ----- 8 CA CT M 4 3 2 1.449 121.900 180.000 0.05700 9 HA HP E 8 4 3 1.090 109.500 300.000 0.09830 10 CB CT 3 8 4 3 1.525 111.100 60.000 0.06590 ! 11 HB2 HC E 10 8 4 1.090 109.500 300.000 0.01020 ! 12 HB3 HC E 10 8 4 1.090 109.500 60.000 0.01020 13 CG CA S 10 8 4 1.510 109.470 180.000 -0.02050 14 CD1 CA B 13 10 8 1.400 120.000 180.000 -0.20020 15 HD1 HA E 14 13 10 1.090 120.000 0.000 0.17200 ------------------------------------------------------------------------- Temporary workarounds: none