[gmx-users] opls

[Yang Ye]

Check your topology file against ffoplsaa.rtp and ffoplsaabon.itp

Yang Ye

singh wrote:
>
> Dear Users,
>
> I am trying to simulate a capped pentapeptide using OPLS force field. 
> Pdb2gmx runs successfully , however grompp gives following warnings
>
> WARNING 1 [file "topol.top", line 632]:
>
>   No default Ryckaert-Bell. types, using zeroes
>
> WARNING 2 [file "topol.top", line 857]:
>
>   No default Ryckaert-Bell. types, using zeroes
>
>  
>
> How should I proceed if these parameters are missing in OPLS.
>
> The topology and gro files are attached herewith
>
>  
>
> Regards,
>
> Gurpreet
>
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