[gmx-users] Deuterium atoms
jalemkul at vt.edu
Thu Jun 21 14:17:12 CEST 2018
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
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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