[gmx-users] Deuterium atoms

[Hermann, Johannes]

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?

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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