Mark Abraham wrote:
On 16/11/2010 7:14 AM, nishap.pa...@utoronto.ca wrote:
Hello,
I want to turn off electrostatic interactions between CH4 and SOL
in my system. I am using ffG53a6 forcefield for CH4 and spc for my
water model. CH4 is an united atom and so I can't make the charges
zero in the topology. Is there any other way I can turn off
electrostatic interactions?
Thanks.
-Nisha
Use an "energy group exclusion". See manual.
Is that even necessary? Shouldn't a united-atom CH4 have a zero charge, anyway?
If so, does it contribute in any way to the Coulombic potential?
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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