[gmx-users] NMR restrained MD

[Justin Lemkul]

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
>>
>> --
>> ==============================**====================
>>
>> 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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-- 
==================================================

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 | (410) 706-7441

==================================================