[gmx-users] Qm/mm

rose rahmani rose.rhmn93 at gmail.com
Sun Aug 26 07:49:07 CEST 2018

Hi Albert,

I want to study the interaction of functionalized inorganic nanotube with
protein. I just can use free software. Is ORCA ok for my needs? I don't
know anything about it.i couldn't use some softwares like Gaussian and
quantum espresso because Gaussian is commercial and Quantum Espresso is not
Ok for nanotube with more than 100 atoms...
Is ORCA suitable for these systems?[ Does it need special computers(high
processing)? I use computer (linux)with RAM 32GB]
If yes, would you please introduce me some valuable sites and tutorials for



On Sat, 25 Aug 2018, 18:18 Albert, <mailmd2011 at gmail.com> wrote:

> why not try some professional QM/MM software like "ORCA". It will make
> your life much easier.
> On 08/24/2018 11:54 PM, rose rahmani wrote:
> > Hi,
> >
> > I want to use qm/mm calculations(dfb3 code & ONIOM method) in gromacs.
> > Since, some of these codes are commercial(like ONIOM specially
> Gaussian), i
> > wanted to ask are these all free in GROMACS? Or we should first register
> > and by these codes separately and then use them in GROMACS?
> >
> > Best regards
> >
> > Rose
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