[gmx-users] Deuterium atoms
J.Hermann at lrz.tu-muenchen.de
Thu Jun 21 14:53:21 CEST 2018
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
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.
>> 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
*Technische Universität München*
*Johannes Hermann, M.Sc.*
Lehrstuhl für Bioverfahrenstechnik
Tel: +49 8928915730
Fax: +49 8928915714
Email: j.hermann at lrz.tum.de
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