[gmx-users] md simulation of a protein in mixture of water and DMSO

[Mark Abraham]

Hi,

As always, one needs to seek a forcefield that already supports such a
molecule, or someone who has parameterized an extension for one that does.
Generally that starts with a literature search, or maybe the contribution
section of the GROMACS website. And then to test the quality yourself.

Mark

On Wed, May 23, 2018, 05:46 Atila Petrosian <atila.petrosian at gmail.com>
wrote:

> Dear gromacs users,
>
> I want to do md simulation of a protein in mixture of water and DMSO
> molecules.
>
> Is it possible with gromacs?
>
> How to do it? How to obtain itp file for DMSO?
>
> Any help will highly been appreciated.
>
> Best,
> Atila
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