[gmx-users] NMR restrained MD

[Rama Krishna Koppisetti]

Hi Justin,

Should I use R-B dihedrals for DMPC lipids rather  than periodic
dihedrals.

I'm getting an Error message like,

ERROR 18815 [file topol.top, line 54180]:
  No default Ryckaert-Bell. types


ERROR 18816 [file topol.top, line 54181]:
  No default Ryckaert-Bell. types

--Rama


 


On Tue, Sep 10, 2013 at 5:17 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/10/13 6:10 PM, Rama Krishna Koppisetti wrote:
>
>> Hi,
>>
>> How to convert normal dihedrals   to so-called Ryckaert-Bellemans
>> potential dihedrals. Is there any script available for that.
>>
>>
> Periodic dihedrals and R-B dihedrals have different functional forms.  See
> the manual.
>
>
> -Justin
>
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