AMBER Archive (2004)

Subject: Re: AMBER: salt concentration

From: tim (tim_at_mmb.pcb.ub.es)
Date: Wed Apr 14 2004 - 06:56:52 CDT

> Do I have only to neutralize the global charge of my protein or
> do I have to neutralize each charged amino-acid ?

the first. but xleap does this for you

> how do I calculate the number of "extra"
> ions I have to put in my system to have [KCl] = 0.15mol/L ?
> can take the number of water molecules (from the same box) and use
>
> N(K+) = N(water)*O.15/55.555

sounds good

cheers
Tim

>
> Does anyone know which method is the one to use ?
>
> Best regards,
>
> Fabien
>
> --
> __________________________________________________________________
> Fabien Cailliez Tel : 01 58 41 51 63
> Laboratoire de Biochimie Théorique e-mail : cailliez_at_ibpc.fr
> IBPC 13, rue Pierre et Marie Curie
> 75005 Paris
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