[gmx-users] No default Ryckaert-Bell. types

[Baolin Huang]

Hi Dan and all guys,
Thanks for your answers. I find that the OPLS-AA force field does not contain the dihedral force-field parameters of the Chain_C. Actually, my Chain_C was a hydroxyapatite (HAP, inorganic material) model. I also notice that the bond types of HAP in the ffbonded.itp file are missing.
Following are some parameters from my ffbonded.itp file.
[ dihedraltypes ]
;  i    j    k    l   func     coefficients
C3     CT     NT     C3      3      1.78866   3.49154   0.53555  -5.81576   0.00000   0.00000 ; (From wildcard) amine all-atom
[ bondtypes ]
; i    j  func       b0          kb
  OW    HW      1    0.09572   502080.0   ; For TIP4F Water - wlj 1/98
 
My question is that what are the meanings of the i, j, k, l, func, coefficients, b0, and kb? How to find the values of those of HAP? Just list some [bonds] and [dihedrals] of my Chain_C as follows.
[ bonds ]
 O1  P27
 O10 P27
 O13 P27
 O14 P27
 O2  P28
[ dihedrals ] 
    O1    P27   O10  O13
    O1    P27   O10  O14
    O1    P27   O13  O10
    O1    P27   O13  O14
    O1    P27   O14  O13
 
Thanks for your time and any suggestions.
Kind regards,
Baolin
 
 
 
 
 
------------------ Original ------------------
From:  "Dan Gil"<dan.gil9973 at gmail.com>;
Date:  Tue, Aug 14, 2018 04:39 AM
To:  "gmx-users"<gmx-users at gromacs.org>; 

Subject:  Re: [gmx-users] No default Ryckaert-Bell. types

 
Hello,

This is telling you that the OPLS-AA force field does not have the dihedral
force-field parameters for your molecule (topol_Other_chain_C.itp) of the
Ryckaert-Bell type. Your exact problem might be:
(1) There is something wrong with the molecule topology.
(2) OPLS-AA really doesn't have the dihedral force-field parameters, and
you need to use another force-field.

If your molecule is a simple hydrocarbon, it is unlikely that OPLS-AA has
missing parameters.

Dan

On Sat, Aug 11, 2018 at 10:52 AM, Baolin Huang <hblin at gzhu.edu.cn> wrote:

> Dear All,
>   I experienced an error as follows: (I used the OPLS-AA force field)
>   ERROR 48600 [file topol_Other_chain_C.itp, line 144934]:
>   No default Ryckaert-Bell. types
>
>
> Anyone can help?
> Kind regards,
>
>
> ------------------
>
> Dr. Baolin Huang
> Lecturer, School of Life Sciences, Guangzhou University
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