[gmx-users] Treating solute as a rigid body with flexible solvent molecules

Debayan Chakraborty debayan.ch at gmail.com
Thu May 10 11:29:58 CEST 2012

Dear Gromacs Users,
                                  I want to simulate an organic dye in a
solvent ( such as aniline as DMA). I have already relaxed the solvent
around the dye  in the equilibration run ( NPT) using position restraints
on the solute. Now for the production run I want to release the position
restraints on the dye and allow it to translate and rotate like a rigid
body under the influence of the solvent. I am  new to GROMACS, and I am not
sure what is the best way to realise this. Any help would be greatly

Best Regards,
Debayan Chakraborty
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