From 2f09252a2ef86aba072619f2658c82c6a0b3e4ec Mon Sep 17 00:00:00 2001 From: Andrew Jewett Date: Mon, 25 Nov 2024 02:17:54 -0500 Subject: [PATCH] fixed a mistake in the OPLSAA(2008) improper params. The improper forces were too weak by a factor of 2! Thanks to Domenico Marson for sending me the correct parameters. --- moltemplate/force_fields/oplsaa.lt | 26 +++++++++++++------------- 1 file changed, 13 insertions(+), 13 deletions(-) diff --git a/moltemplate/force_fields/oplsaa.lt b/moltemplate/force_fields/oplsaa.lt index df0ef57..a586721 100644 --- a/moltemplate/force_fields/oplsaa.lt +++ b/moltemplate/force_fields/oplsaa.lt @@ -8164,29 +8164,29 @@ OPLSAA { write_once("In Settings") { # The following force field parameters were converted from # the tinker parameter file (oplsaa.prm) and then edited by hand: - # Thanks to David Huang (adelaide.edu.au) for the corrections: + # Thanks to David Huang (adelaide.edu.au) and Domenico Marson for corrections! - improper_coeff @improper:X_X_003_004 10.5 180.0 # (moltemplate) + improper_coeff @improper:X_X_003_004 21.0 180.0 # (moltemplate) # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - improper_coeff @improper:X_X_003_052 10.5 180.0 # (moltemplate) + improper_coeff @improper:X_X_003_052 21.0 180.0 # (moltemplate) # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) - improper_coeff @improper:X_X_024_X 1.0 180.0 # (moltemplate) - # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) + improper_coeff @improper:X_X_024_X 5.0 180.0 # (moltemplate) + # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) + # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) - INCORRECT? - improper_coeff @improper:X_X_047_X 15.0 180.0 # (moltemplate) + improper_coeff @improper:X_X_047_X 30.0 180.0 # (moltemplate) # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs) - improper_coeff @improper:X_X_048_X 1.1 180.0 # (moltemplate) - # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? - # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) + improper_coeff @improper:X_X_048_X 5.0 180.0 # (moltemplate) + # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) + # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) - INCORRECT? - improper_coeff @improper:055_055_X_055 10.5 180.0 + improper_coeff @improper:055_055_X_055 21.0 180.0 # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs) # <==> no corresponding line found in oplsaa.prm (tinker) @@ -8197,8 +8197,8 @@ OPLSAA { # and there is no corresponding line from opls-a.prm (emc (BASF)) # I'm not sure what the "NO" and "ON" correspond to. If I had to guess, # the corresponding moltemplate line might be one of these two choices: - # improper_coeff @improper:X_103_102_102 10.5 180.0 ? - # improper_coeff @improper:X_102_103_103 10.5 180.0 ? + # improper_coeff @improper:X_103_102_102 21.0 180.0 ? + # improper_coeff @improper:X_102_103_103 21.0 180.0 ? # but I'd prefer to leave this out. } #(end of improper_coeffs)