From: Aron Broom (broomsday_at_gmail.com)
Date: Tue Sep 17 2013 - 00:55:57 CDT
if you have non-integer net charge for your system, that suggests there may
be more important general problems with your system topology. In general,
the forcefields tend to be setup in such a way as to give integer or very
close to integer values.
You may want to inspect all the partial charges and see that they both make
sense, and that each individual molecule in your system has an integer
charge (i.e. find the molecule that doesn't)
On Tue, Sep 17, 2013 at 1:33 AM, James Starlight <jmsstarlight_at_gmail.com>wrote:
> Hi Norman!
> I've already tried to increased
> langevinPistonPeriod 200.
> langevinPistonDecay 50.
> up to
> langevinPistonPeriod 400.
> langevinPistonDecay 100.
> but simulation have been crushed in any case
> by the way the possible source of error could be due to non integer charge
> that my system has.
> Initialy I had protein with ligand with total charge +3 and neitralized
> membrane produced by charm-gui (non charged lipids). After insertion of my
> protein into membrane and re-ionization I have obtained total charge 0.45--047d7b5d43967c37a804e68df9cb--
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