[gmx-users] Non-Integral Charges

[VITALY V. CHABAN]

What is the charge of your infinite periodic system if your unit cell
charge is 5e?




On Tue, Jan 12, 2016 at 11:54 AM, sun <sun.iba2 at gmail.com> wrote:

> Hello Everyone
> I want to know how to change the non-integral charges? I am simulating a
> pentameric model of protein in water and the net charge comes out to be
> -5.0. Everything goes ok till final mdrun. As soon as its started, it
> carshes. Is it dus to wring topology as the charges are non-integral?
> Please reply
> Suniba
>
> Sent from my iPhone
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