[gmx-users] SHAKE for water

[Justin Lemkul]

On 10/30/13 1:46 PM, Guillaume Chevrot wrote:
> Hi,
>
> 2013/10/30 Justin Lemkul <jalemkul at vt.edu>
>
>>
>>
>> On 10/30/13 12:00 PM, Guillaume Chevrot wrote:
>>
>>> Hi,
>>>
>>> I was wondering if there is an option or a way to use the algorithm SHAKE
>>> for the water molecules (instead of SETTLE).
>>>
>>>
>> Never tried it, but I would assume
>>
>> define = -DFLEXIBLE
>> constraint-algorithm = shake
>>
>>
> thanks for the trick, I'll try.
>
>
>> would do the trick.  Of course, that assumes that your water model was not
>> parametrized to stay rigid with SETTLE (which most were)
>
>
> Does that mean changing [ settle ] by [ constraints ] in the file spce.itp
> is sufficient?
>

Sufficient for what?  What type of replacement are you making?  If you're just 
trying to use SHAKE, you don't have to modify the topology at all; the .mdp 
options are sufficient to produce the behavior you want.

-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
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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