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

[Justin A. Lemkul]

Yao Yao wrote:
> 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.
> 

What improvement do you believe to exist?  The latest revision involving TIP5P 
and CHARMM (on September 10) was to remove TIP5P from the list of possible water 
models in charmm27.ff/watermodels.dat so that users wouldn't combine CHARMM + 
TIP5P.  The suggested water model for CHARMM is TIP3P.

-Justin

> 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 -- gmx-users mailing list    gmx-users at gromacs.org 
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> 
> 
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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