[AMBER] calculating headgroup ion-ion and ion-dipole contacts for lipid bilayers

From: Sally Pias <sallypias.gmail.com>
Date: Fri, 13 Jul 2018 16:14:33 -0600

Hi all,

I am looking for a way to count contacts between phospholipid headgroups
and organic-lipid conjugate molecules embedded in a bilayer. Is there a
script or command similar to hbond that can calculate charge-charge and
ion-dipole contacts between nonsolvent residues (i.e., not water or
monatomic ions)? Aggregate contact counts, as well as number of contacts
over time would both be useful. Ideally, we need to be able to identify the
residues and atoms involved.


Sally Pias
Associate Professor of Chemistry
Faculty Adjunct, Department of Biology
New Mexico Tech
AMBER mailing list
Received on Fri Jul 13 2018 - 15:30:02 PDT
Custom Search