[gmx-users] virtual sites for ligands?

Mark Abraham mark.j.abraham at gmail.com
Fri Jul 12 22:31:54 CEST 2019


Hi,

No, you'll have to build such a topology yourself

Mark

On Fri., 12 Jul. 2019, 19:21 Carlos Navarro, <carlos.navarro87 at gmail.com>
wrote:

> Dear gmx-users,
> Is there a way to create a vsite-H topology of a ligand using gromacs
> (pdb2gmx)?
> Best regards,
> Carlos
>
> ——————
> Carlos Navarro Retamal
> Bioinformatic Engineering. PhD.
> Postdoctoral Researcher in Center of Bioinformatics and Molecular
> Simulations
> Universidad de Talca
> Av. Lircay S/N, Talca, Chile
> E: carlos.navarro87 at gmail.com or cnavarro at utalca.cl
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