[gmx-developers] modifing nonbonded interactions

[Nazish Hoda]

> PME requires periodicity, which you shouldn't need for implicit-water.
There are still charged molecules in the neighboring, next neighboring, etc
boxes.
How to account for them ?  

>If you're really wanting to do implicit-water simulation, you should be 
>looking at simulation packages other than GROMACS.

Won't using a modified LJ parameters work ?
       
Nazish

-----Original Message-----
From: gmx-developers-bounces at gromacs.org
[mailto:gmx-developers-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Thursday, October 23, 2008 9:45 PM
To: Discussion list for GROMACS development
Subject: Re: [gmx-developers] modifing nonbonded interactions

Nazish Hoda wrote:
> To do implicit-water md for a charged system. In the explicit-water md,
> water is 
> non-uniformly distributed along the molecules. I am trying to incorporate
> this 
> effect in my implicit-water simulation.

PME requires periodicity, which you shouldn't need for implicit-water.

If you're really wanting to do implicit-water simulation, you should be 
looking at simulation packages other than GROMACS.

Mark
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