[gmx-users] charge in genbox
Serena Leone
sleone at rics.bwh.harvard.edu
Wed Jun 18 21:50:03 CEST 2008
Hello
I've recently started using Gromacs, and I'm trying to model a charged
polypeptide. I built it either with maestro or pymol, I generated
the .top and .gro, and according to the topology files it has the
expected charge (+5). When I try to generate the water box, after
running genbox and before running genion, I notice that the total system
charge is reported to be 0. Does anybody knows what I am overlooking?
Thanks a lot
Have a great day
Serena
The information transmitted in this electronic communication is intended only
for the person or entity to whom it is addressed and may contain confidential
and/or privileged material. Any review, retransmission, dissemination or other
use of or taking of any action in reliance upon this information by persons or
entities other than the intended recipient is prohibited. If you received this
information in error, please contact the Compliance HelpLine at 800-856-1983 and
properly dispose of this information.
More information about the gromacs.org_gmx-users
mailing list