[gmx-users] Replicate a structure

John Whittaker johnwhittake at zedat.fu-berlin.de
Tue Mar 10 15:51:43 CET 2020


> Then my command would be gmx genconf -f system.gro -nbox 2 1 1 -o
> new_system.gro right??

Based on what you described, I'd say that's correct. Try it out and then
visualize the resulting .gro file to see if things are how you want them
to be.

>
> On Tue, Mar 10, 2020, 6:01 PM John Whittaker <
> johnwhittake at zedat.fu-berlin.de> wrote:
>
>> Probably better to use gmx genconf; This situation is probably its main
>> purpose.
>>
>> - John
>>
>> > Gmx editconf you can use with -translate flag...after that merz the
>> > coordinates of two water droplets. I hope this may help you.
>> >
>> > On Tue 10 Mar, 2020, 9:35 AM Devargya Chakraborty, <
>> > devargyachakraborty.kgp at gmail.com> wrote:
>> >
>> >> I have an equilibrated droplet of water. What I want to do is
>> replicate
>> >> that droplet in the x direction. So that my simulation box will carry
>> >> two
>> >> water droplets. Is that possible in gromacs. If yes please guide me.
>> >>
>> >> Thank you
>> >> Devargya Chakraborty
>> >> --
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