[gmx-users] Deuterium atoms

[Hermann, Johannes]

Hello Justin,

okay that is beyond my expertise. Do you know / think if there will be a 
force field in the future where deuterium is present?

All the best

Johannes


On 21.06.2018 15:01, Justin Lemkul wrote:
>
>
> On 6/21/18 8:53 AM, Hermann, Johannes wrote:
>> Hello Justin,
>>
>> thank you for your answer. So the only way to simulate with deuterium 
>> atoms would be a parametrization of the force field, in particular 
>> the bonded force constant?
>>
>
> At minimum. All parameters are connected, so angles and dihedrals may 
> be affected by different vibrational frequencies.
>
> -Justin
>
>> Thank you in advance!
>>
>> All the best
>>
>> Johannes
>>
>>
>> On 21.06.2018 14:16, Justin Lemkul wrote:
>>>
>>>
>>> On 6/21/18 3:47 AM, Hermann, Johannes wrote:
>>>> Thanks Vytautas, might solve it! And additionally change the mass 
>>>> in the force field.
>>>>
>>>>
>>>
>>> Increasing the mass will also change the vibrational frequency of 
>>> any bonds involved, requiring a reparametrization of the bonded 
>>> force constant. If you're using constraints, this does not matter, 
>>> but then I sort of wonder why you're bothering to replace H with D 
>>> and expect to see any kind of difference.
>>>
>>> -Justin
>>>
>>>> On 21.06.2018 09:24, Vytautas Rakeviius wrote:
>>>>> Just change all D to H in structure file IMHO.
>>>>>
>>>>>      On Wednesday, June 20, 2018, 5:39:18 PM GMT+3, Hermann, 
>>>>> Johannes <J.Hermann at lrz.tu-muenchen.de> wrote:
>>>>>     Dear all,
>>>>>
>>>>> is there any force field in gromacs (or elsewhere) which can handle
>>>>> deuterium atoms?
>>>>>
>>>>> All the best
>>>>>
>>>>> Johannes
>>>>>
>>>>
>>>
>>
>

-- 
______________________________________
*Technische Universität München*
*Johannes Hermann, M.Sc.*
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