[gmx-users] NMR restrained MD

[Rama Krishna Koppisetti]

Sorry.., Justin

Yes.. It is a sequence of atom numbers from DMPC atoms. The errors are
coming from all DMPC atoms dihedrals only not by protein dihedrals.

--Rama


On Wed, Sep 11, 2013 at 9:08 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/11/13 10:06 AM, Rama Krishna Koppisetti wrote:
>
>> Those lines are related to DMPC lipid dihedrals.
>>
>>
> I know that much.  I am trying to extract some actual detail here so I can
> help you reach a conclusion.  The error indicates line numbers in the
> topology.  On those line numbers are a sequence of atom numbers, which can
> be mapped back to atom types.  I'm asking you what that specific
> information is.
>
> -Justin
>
>  On Wed, Sep 11, 2013 at 8:17 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
>>
>>
>>>
>>> On 9/11/13 9:05 AM, Rama Krishna Koppisetti wrote:
>>>
>>>  Hi Justin,
>>>>
>>>> Should I use R-B dihedrals for DMPC lipids rather  than periodic
>>>> dihedrals.
>>>>
>>>>
>>>>  You should use whatever the force field tells you.
>>>
>>>
>>>   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
>>>>
>>>>
>>>>  What are the dihedrals on these lines?
>>>
>>>
>>> -Justin
>>>
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> ==============================**====================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
> 706-7441
>
> ==============================**====================
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