[gmx-users] Qm/mm

Justin Lemkul jalemkul at vt.edu
Sat Aug 25 13:53:44 CEST 2018

On 8/25/18 7:09 AM, rose rahmani wrote:
> Sorry, what you mean exactly? You mean other free softwares or GROMACS?

You have to obtain and install a suitable QM program that can do what 
you want and can interface with GROMACS. That's up to you to decide, and 
if you can't afford a license for a given QM program, you need to find a 
free QM code that fits those requirements.

Please do be aware that the GROMACS QM/MM interface is largely 
unmaintained at this time, so some things may not work.


> On Sat, 25 Aug 2018, 02:28 Benson Muite, <benson.muite at ut.ee> wrote:
>> I believe for the non free codes, you would need to obtain a license.
>> Depending on the calculation you want to do, there are free alternatives
>> to the non free codes.
>> On 08/25/2018 12:54 AM, 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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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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