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.herm...@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
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