[gmx-users] Regarding creation of mixture of molecules..

[Mark Abraham]

Hi,

You choose a suitable force field, use the tools that suit it to generate a
topology and/or parameters. Then make a mixture using any of various
techniques, including the one google will find on the Gromacs webpage. Then
make sure all the residue naming and atom ordering matches - but this is
the easiest part!

Mark

On Sun, 19 Feb 2017 10:21 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

how can i create a mixture of molecules in avogadro software and save it as
.pdb
ex. mixture of ammonia and water...
and wht r the residues for ammonia and water...?
and wht r the forcefeild tht i need tto search these mixtures..??
Or create a mixture using any other software..?
and get the proper residue to create a topology file in gromacs


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On Fri, Feb 17, 2017 at 4:27 PM, Dilip H N <cy16f01.dilip at nitk.edu.in>
wrote:

> how can i create a mixture of molecules in avogadro software and save it
> as .pdb
> ex. mixture of ammonia and water...
> and wht r the residues for ammonia and water...?
> and wht r the forcefeild tht i need tto search these mixtures..??
>
> --
> With Best Regards,
>
> DILIP.H.N
> Research Scholar,
> Department of Chemistry, NITK.
>
>
>
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> <
https://mailtrack.io/install?source=signature&lang=en&referral=cy16f01.dilip@nitk.edu.in&idSignature=22
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>



--
With Best Regards,

DILIP.H.N
Research Scholar,
Department of Chemistry, NITK.
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