VMD-L Mailing List

From: Rogan Carr (rogan_at_ks.uiuc.edu)
Date: Mon May 11 2009 - 12:53:28 CDT

Hi Mark,

You can use the term "same residue as ..." to select the entire
residue for which any part satisfies "...". So in your case, try
"water and same residue as within 3.8 of protein"

Cheers,
Rogan

On May 11, 2009, at 12:35 PM, Mark M Huntress wrote:

> I am trying to select waters near my protein, so my selection is
> "within 3.8 of protein" but this gives me many water atoms (lone
> H's and lone O's) that don't include the whole molecule, because the
> other atoms are outside of the 3.8 Å cutoff range. Is there a way I
> can select the whole water molecules and not extra atoms? I need to
> save a file that is realistic.
> Thanks,
> Mark