[gmx-users] charmm tip5p in Gmx 4.5.X

[Yao Yao]

Hi Berk,

Thanks for your reply. 

Actually I followed the fws-peptide simulation in Dr. JE Kerrigan's tutorial, but in charmm27 force field with tip5p water. 

Before several warnings in the simulation step, I found that even in energy minimization step the protein cannot be settled. I sent my mdp file to the forum, and got an ok from Justin. 

So I am concerned about the compatibility between tip5p and charmm force field in gromacs, as well as the potential improvement in the new version. 

Sincerely,

Yao

--- On Wed, 10/6/10, Berk Hess <gmx3 at hotmail.com> wrote:

> From: Berk Hess <gmx3 at hotmail.com>
> Subject: RE: [gmx-users] charmm tip5p in Gmx 4.5.2
> To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> Date: Wednesday, October 6, 2010, 10:02 AM
> 
> 
> 
> 
>  
> 
> 
> > Date: Wed, 6 Oct 2010 11:53:56 +0200
> > Subject: Re: [gmx-users] charmm tip5p in Gmx 4.5.2
> > From: szilard.pall at cbr.su.se
> > To: gmx-users at gromacs.org
> > 
> > Hi,
> > 
> > > Does anyone have an idea about what time the Gmx
> 4.5.2 will be released?
> > 
> > Soon, if everything goes well in a matter of days.
> > 
> > > And in 4.5.2, would the modified tip5p.itp in
> charmm27 force field be the same as that in current git
> version?
> > 
> 
> What is your motivation behind this question?
> Do you think there is something wrong wit the current
> tip5p.itp?
> 
> Berk
> 
> > The git branch release-4-5-patches is the branch you
> want to look at.
> > Whatever is in there will be in the release (unless it
> get removed :).
> > 
> > --
> > Szilárd
> > -- 
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