From: "Marcelo A. Carignano" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: "'Discussion list for GROMACS users'" <gmx-users@gromacs.org>
Subject: RE: [gmx-users] cgnr
Date: Thu, 4 May 2006 16:35:29 -0400
Done. Posted bug # 75.
I hope my explanation is clear.
Marcelo.
-----Original Message-----
From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED]
On Behalf Of David van der Spoel
Sent: Thursday, May 04, 2006 4:05 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] cgnr
Marcelo A. Carignano wrote:
> Cutoff I set at 3.00 nm
> The distance between the two molecules is about 0.1 nm.
> The box is a cube of 20 nm
>
> A bug perhaps?
Could be, please submit a bugzilla.
The problem is that NH3 all one charge group
is recognized as TIP4P water and therefore optimized,
while the N does have charge and the waterloops
assume it does not.
The solvent check in mdrun should check for 0 charge
of the first atom for tip4p optimization.
Berk.
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