Hi

Thanks Justin and Parvez for your suggestions.

Can I use "constraints=none" for coarse-grain protein also?


Best Regards
Mouri




On Mon, Oct 17, 2016 at 8:53 AM, Justin Lemkul <jalem...@vt.edu> wrote:

>
>
> On 10/16/16 2:16 PM, Parvez Mh wrote:
>
>> Hey;
>>
>> Go through the link <http://manual.gromacs.org/online/mdp_opt.html#bond>.
>> You will get everything about your purpose. By the way,  you could use
>> *constraints=none
>> .  *But you have to make sure you use proper *timestep* while using no
>> constraint.
>>
>>
> Constraints such as SETTLE for rigid water would also have to be turned
> off with "define = -DFLEXIBLE" but most water models are not designed to be
> used in flexible form, so this is not typically done during MD.
>
> -Justin
>
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