VMD-L Mailing List

From: Huang, Caleb (cjhuang_at_UTMB.EDU)
Date: Fri Nov 11 2022 - 14:51:53 CST

Hello,

I am trying to select entire waters using pbwithin. This command -- set sel1 [atomselect top "water and pbwithin 3 of protein"] -- will cut off atoms in a water molecule not within 3A (even if some within the molecule are). Is there any way I could select the entire water molecule if any atom within the water is within 3A of the protein?

Thanks for any help!
-Caleb