[gmx-users] use INTERFACE Force Field

[João Henriques]

Ok, I did a bit of reading and it may be usable in GROMACS as is. However
that doesn't mean that it will be easy to build the topology, as pdb2gmx
may not know how to read/work with it. At least the potential energy
function is compatible with GROMACS, so that's good news.

/J

On Wed, Jun 28, 2017 at 4:13 PM, João Henriques <
joao.m.a.henriques at gmail.com> wrote:

> If only it was that straightforward. I am not familiar with this INTERFACE
> ff, but this is not just about format and layout. There's much more at
> stake. However, the team behind it appears to be planning to port it soon:
>
> "Developments in progress include a graphical user interface to construct
> realistic surface models (composition, facet, protonation state) per
> mouse-click and to generate automatically simulation input for
> inorganic-(bio)organic systems that is compatible with major molecular
> dynamics programs (LAMMPS, GROMACS, NAMD, others). Extensions of the force
> field and surface models for graphitic structures, bcc/hcp metals, alloys,
> organic semiconductors, and other compounds are under way."
>
> João
>
> On Wed, Jun 28, 2017 at 3:56 PM, Vytautas Rakeviius <
> vytautas1987 at yahoo.com> wrote:
>
>> Hello,
>> Possible bot not easy.Look into Gromacs folder share/top/ all force
>> fields sit there as text files your will have to make ITERFACE text files
>> in same format and layout.What you download as ITERFACE force field are
>> also text files with parameters, but layout is for different programs.
>>
>>
>>     On Wednesday, June 28, 2017 4:05 PM, Мижээ Батсайхан <
>> b.mijiddorj at gmail.com> wrote:
>>
>>
>>  Dear gmx users,
>>
>> I would like to use gromacs 5.1v with INTERFACE force field. Please, any
>> advice and suggestions, thank you.
>>
>> Best regards,
>> Miji
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