[gmx-users] RB-coefficients of dihedral angles of triethyl phosphate itp

Rana Ali ranadeepu2017 at gmail.com
Mon Feb 20 07:19:06 CET 2017


Dear Sir
I have downloaded the itp file of triethyl phospathe and have run it
successfully.

Could you please help me how to find out the RB coefficients (c0, c1, c2,
c3, c4, c5) for dihedral angle given in the itp file  which is given below.
 [ dihedrals ]
 ;  ai    aj    ak    al funct            c0            c1
c2            c3            c4            c5
     2     1     5     6     3
     2     1     5     7     3
     2     1     5     8     3
     3     1     5     6     3
     3     1     5     7     3
     3     1     5     8     3
     4     1     5     6     3
     4     1     5     7     3
     4     1     5     8     3
     1     5     8     9     3
     6     5     8     9     3
     7     5     8     9     3
     5     8     9    10     3
     5     8     9    18     3
     5     8     9    19     3
     8     9    10    11     3
    18     9    10    11     3
    19     9    10    11     3
     8     9    19    20     3
    10     9    19    20     3
    18     9    19    20     3
     9    10    11    12     3
     9    10    11    13     3
     9    10    11    14     3
    10    11    14    15     3
    10    11    14    16     3
    10    11    14    17     3
    12    11    14    15     3
    12    11    14    16     3
    12    11    14    17     3
    13    11    14    15     3
    13    11    14    16     3
    13    11    14    17     3
     9    19    20    21     3
     9    19    20    22     3
     9    19    20    23     3
    19    20    23    24     3
    19    20    23    25     3
    19    20    23    26     3
    21    20    23    24     3
    21    20    23    25     3
    21    20    23    26     3
    22    20    23    24     3
    22    20    23    25     3
    22    20    23    26     3
Thank you in advance

Warm regards

Rana


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