[gmx-users] Constraining a part of the system

[rahul seth]

Thanks


On Tue, Sep 17, 2013 at 10:03 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 9/17/13 10:00 AM, HANNIBAL LECTER wrote:
>
>> Is there a way to constraint bonds of a part of the system while keeping
>> the other part flexible? For example for a simulation with two proteins, I
>> would like to constraint the bonds of one and would like to keep the other
>> flexible.
>>
>> I would prefer to use LINCS to constraint the system
>>
>>
> Set the constraints explicitly in the topology of one protein using a
> [constraints] directive.  Then set "constraints = none" in the .mdp file.
>  The constraints read from the topology will override the .mdp setting
> while leaving all other bonds unconstrained.
>
> -Justin
>
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> ==============================**====================
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> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
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> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
> 706-7441
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> ==============================**====================
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