[gmx-users] None constraints and l-bfgs.

[Dawid das]

I hope speedy share is fine.

http://www.speedyshare.com/k2YEr/ribonucl-no-constr.tar.gz

2015-08-09 18:08 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 8/9/15 11:40 AM, Dawid das wrote:
>
>> Dear Justin,
>>
>> I still have problems with performing l-bfgs minimization.
>> I use
>>
>> constraints              = none ; no constraints
>> define                   = -DFLEXIBLE
>>
>> in my *mdp file and in *top file there is nothing related to constraints.
>> I still get this error that l-bfgs and constraints are not implemented.
>> What am I missing?
>>
>>
> Without seeing your files, no clue.  Upload a tarball of all your inputs
> (.mdp, topology(ies), coordinates) to a (non-spammy) file-sharing service
> and I'll take a look.
>
> -Justin
>
> Dawid Grabarek
>>
>>
>> 2015-07-29 13:32 GMT+01:00 Dawid das <addiw7 at googlemail.com>:
>>
>>
>>> 2015-07-29 12:36 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
>>>
>>> To turn that off you would need "define = -DFLEXIBLE" but you should
>>>> subsequently re-minimize with constraints to avoid weird geometries.
>>>>
>>>
>>>
>>>
>>> I forgot about it. Thank you!
>>>
>>> Dawid Grabarek
>>>
>>>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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