If you want utter rigidity, belly might be appropriate, though I believe
it is unpopular among the better-educated, and I am not expert on the
physics, so hopefully someone else will comment. In principle, it might
be the better approximation to the artificiality of whatever method you
are relating it to.
On 12/14/17 2:18 AM, Leena Aggarwal wrote:
> I want to keep the solute molecule restraint as I want to relate it with
> theory results in which solute molecule is rigid.
>
> On Thu, Dec 14, 2017 at 3:45 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> It sounds like sitting in the car in the parking lot with the seatbelt
>> on while the family goes in to Disney Land, but it shouldn't be what
>> makes your taxes go up.
>>
>> Is there some reason you want to keep things rigid in that region?
>>
>>
>> On 12/14/17 1:57 AM, Leena Aggarwal wrote:
>>> Dear Amber Users
>>>
>>> How to decide the restraint_wt?
>>>
>>> I have tried with different restraint_wt values. More restraint_wt means
>>> more tightly restrained. RMSD of the restrained coordinates becomes more
>>> close to 0 as restraint_wt increases. In my system restraint_wt=9500
>> gives
>>> RMSD more close to zero.
>>> Is there any disadvantage of taking so large value of restraint_wt.
>>>
>>>
>>> Thanks
>>> _______________________________________________
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>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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Received on Thu Dec 14 2017 - 02:30:03 PST
