[gmx-users] Ligand Virtual Sites

[Mark Abraham]

Hi,

I think you should be able to make an .rtp entry, and have pdb2gmx do it
from the .vsd file (see also manual).

Mark
On Sep 10, 2014 2:40 PM, "Oliver Schillinger" <o.schillinger at fz-juelich.de>
wrote:

> Hi,
> I was wondering if there is any automated way of constructing hydrogen
> virutal sites for non-trivial ligands (more than just a few atoms).
> I have of course read Justins tutorial, but non-linear molecules seem much
> more elaborate.
> Cheers,
> Oliver
>
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