AMBER Archive (2009)

Subject: [AMBER] Re: addions

From: Peter Gannett (pgannett_at_hsc.wvu.edu)
Date: Wed Jun 03 2009 - 09:17:57 CDT


Your error message indicates that leap does not know to what Na+ refers (Argument #2, I think, refers to the ion being used (Na+)). This suggests that maybe leap did not load ions94.lib (or whatever lib file you are using). To be sure leap knows about Na+ enter
 
list
 
and see if Na+ is there. You can also take a look at the messages that leap provides when you start to see if the ions library is one of the files loaded.
 
Pete

>>> On 6/3/2009 at 7:12 AM, in message <863b88630906030412s64035f81pe1caf0830e86060e_at_mail.gmail.com>, Shubhra Gupta <shubhg_at_iiar.res.in> wrote:
Dear Amber Users:

Some body told me to do
>addions model Na+ 0.0 (still the same error)
addIons: Argument #2 is type String must be of type: [unit]

Shubhra

On Wed, Jun 3, 2009 at 10:47 AM, Shubhra Gupta <shubhg_at_iiar.res.in> wrote:

> Amber Users,
>
> In order to neutralize model I am giving following
> >addions model Na+ 1
> it is giving following error
> addIons: Argument #2 is type String must be of type: [unit]
>
> even though I tried
> >addions2 model Na+ 1
> after solvation that is also not workable.
>
> Thanking You,
>
> Shubhra
>
>
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