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

Mark Abraham mark.j.abraham at gmail.com
Wed May 23 10:39:38 CEST 2018


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.


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

> 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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