Sometimes when grompp reports the total charge, it shows up as a non-integer and
can sometimes be attributed to a round-off error. Just to be sure, check your
topology to make sure you have integer charges on all components of your system.
-Justin
serdar durdagi wrote:
Dear all,
In one of my simulations, total charge of the system is a noninteger
number (like +15.996). I neutralized it with 16 chlorine atoms. I am
using periodic boundary conditions. If I use the charge as it is, is it
means infinite negative total charge on the system?
Actually, when I check the simulation output parameters, it seems every
thing okay..I am just curious if it's some thing wrong..
Serdar
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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