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

[David van der Spoel]

On 20/02/17 07:19, Rana Ali wrote:
> Dear Sir
> I have downloaded the itp file of triethyl phospathe and have run it
> successfully.
Downloaded from where?

You can find the dihedral coefficient by running
gmx dump -s topol.tpr
on your file.
>
> 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
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se