AMBER Archive (2006)

Subject: Re: AMBER: saltconc for explicit solvent calculation.

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Thu Nov 09 2006 - 12:14:21 CST

saltconc has no effect on explicit solvent calculations.
for those you need to use explicit ions.
this isn't really an Amber issue, you should probably
read published articles that use explicit water and
salt and see what they did.
good luck
carlos

a a wrote:

> Dear All,
>
> Could you mind to let me know if I can still use the "saltconc=1 M"
> command in the MD calculations? When I am doing explicit solvent
> calculations? while it should be possible for implicit solvent
> calculations. If I should not use "saltconc" commands to define the
> concentration of salt for implicit solvent calculations, what should i
> do to account for salt concentration effects?
>
> Best regards,
>
> Annie
>
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