From: Markus Dahlgren (markus.dahlgren_at_yale.edu)
Date: Wed Sep 19 2012 - 08:32:02 CDT
Hi,
I want to run NAMD simulations and use halogen bond parameters for the
OPLSAA force field. Halogen bonding in OPLSAA is treated by having a
zero mass, positively charged particle bonded to halogen atoms. TIP4P
waters have a zero mass particle and I was wondering if halogen atoms
could be treated similarly or is TIP4P hard coded in NAMD? Any insight
would be helpful!
Here is a link to the halogen bonding paper:
http://pubs.acs.org/doi/abs/10.1021/ct300180w
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