[gmx-users] water molecules (interfacial)

atila petrosian atila.petrosian at gmail.com
Sat Nov 13 14:21:59 CET 2010

Dear Mark and gromacs users

thanks for your time and attention.

how to make selection.dat file? what should be in that?

please clarify this new tool more. how can I obtain what I need (number of
water molecules (interfacial) to be within

2.4 A distance from both the protein and the ligand during simulation. also,
exact numeration of each water being

in interface between protein and ligand)?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101113/8416e15d/attachment.html>

More information about the gromacs.org_gmx-users mailing list