Try 'list' in leap to see all the molecules. If you have loaded ionic files, you will see Na+. That would be the ion to use.
Bill
<div>-------- Original message --------</div><div>From: Marcelo Andrade Chagas <andrade.mchagas.gmail.com> </div><div>Date:09/22/2015 12:20 PM (GMT-08:00) </div><div>To: AMBER Mailing List <amber.ambermd.org> </div><div>Subject: Re: [AMBER] Addions Na+ </div><div>
</div>Dear AMBER of the list,
I tried before
addions mol Na 0
that's right?
It needs to load amberparams file for these counter-ions or
the neutralization is carried out in a single command line, as shown above
attempted and?
Best regards
Marcelo Andrade Chagas, MSc
(PhD student)
Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
*
http://lqcmm.qui.ufmg.br/
Departamento de Química da Universidade Federal de Minas Gerais - UFMG
Tel:(31)3409-5776
2015-09-22 16:11 GMT-03:00 Bill Ross <ross.cgl.ucsf.edu>:
> In leap try 'help addions'. You didn't specify the ion.
>
> Bill
>
> <div>-------- Original message --------</div><div>From: Marcelo Andrade
> Chagas <andrade.mchagas.gmail.com> </div><div>Date:09/22/2015 11:52 AM
> (GMT-08:00) </div><div>To: AMBER Mailing List <amber.ambermd.org>
> </div><div>Subject: [AMBER] Addions Na+ </div><div>
> </div>Dear AMBER of the list,
> nando
> I'm trying to neutralize my system by adding ions such as Na +
> counter ions,
> however, using the following
>
> In addions mol 0
>
> it's not working.
>
> How to?
>
> It needs to charge amberparams file for these monovalent ions or the
> addition is a single command line in xleap ???
>
> Best regards
>
> Marcelo Andrade Chagas, MSc
> (PhD student)
> Laboratório de Química Computacional e Modelagem Molecular - LQC-MM
> * http://lqcmm.qui.ufmg.br/
> Departamento de Química da Universidade Federal de Minas Gerais - UFMG
> Tel:(31)3409-5776
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
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>
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>
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Received on Tue Sep 22 2015 - 14:00:05 PDT
