Re: [gmx-users] Deuterium atoms

, June 21, 2018 9:09 AM To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Deuterium atoms On 6/21/18 9:05 AM, Hermann, Johannes wrote: > 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? >

Re: [gmx-users] Deuterium atoms

On 6/21/18 9:05 AM, Hermann, Johannes wrote: 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? There are tons of published studies that have done MD with deuterium. I suggest you start there.

Re: [gmx-users] Deuterium atoms

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

Re: [gmx-users] Deuterium atoms

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

Re: [gmx-users] Deuterium atoms

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,

Re: [gmx-users] Deuterium atoms

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

Re: [gmx-users] Deuterium atoms

Thanks Vytautas, might solve it! And additionally change the mass in the force field. 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 wrote: Dear all, is there any

Re: [gmx-users] Deuterium atoms

Just change all D to H in structure file IMHO. On Wednesday, June 20, 2018, 5:39:18 PM GMT+3, Hermann, Johannes wrote: Dear all, is there any force field in gromacs (or elsewhere) which can handle deuterium atoms? All the best Johannes -- __

[gmx-users] Deuterium atoms

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.* Lehrstuhl für Bioverfahrenstechnik Boltzmannstr. 15 D-85748 Garching Tel: