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Message: 1
Date: Fri, 02 Dec 2011 16:07:19 -0500
From: Chris Neale chris.ne...@utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS [update]
To: gmx-users@gromacs.org
Message-ID: 4ed93e07.5070...@utoronto.ca
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What
Stéphane
Message: 1
Date: Thu, 01 Sep 2011 14:38:53 -0400
From: chris.ne...@utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS
To: gmx-users@gromacs.org
Message-ID: 20110901143853.537ln0dj94w4w...@webmail.utoronto.ca
Content
off-list (if you
want) shortly.
A bientôt
Stéphane
Message: 1
Date: Thu, 01 Sep 2011 14:38:53 -0400
From: chris.neale at utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS
To: gmx-users at gromacs.org
Message-ID
: Thu, 01 Sep 2011 14:38:53 -0400
From: chris.ne...@utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS
To: gmx-users@gromacs.org
Message-ID: 20110901143853.537ln0dj94w4w...@webmail.utoronto.ca
Content-Type: text/plain; charset=ISO-8859-1; DelSp=Yes;
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(if you want) shortly.
A bientôt
Stéphane
Message: 1
Date: Thu, 01 Sep 2011 14:38:53 -0400
From: chris.neale at utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS
To: gmx-users at gromacs.org
Message-ID
Dear All,
I try to apply the half double pair list method for a system containing a
glycolipid surfactant and a peptide modeled with the GLYCAM and AMBER99SB
force field. Briefly what I did :
1- I have changed the forcefield.itp like this
[ defaults ]
; gen_pairs set explicitly
Dear Stephane:
We discussed this in April:
http://lists.gromacs.org/pipermail/gmx-users/2011-April/060839.html
At that time I also provided a method for you to verify your files
(and the method in general).
It is possible for you to answer your gen-pairs question by looking
into the
Hi Chris,
Sorry to repost the same question, but I have really tested your method the
last few weeks. My question about the gen-pairs directive come from the fact
that I have read a message from you
http://lists.gromacs.org/pipermail/gmx-users/2006-September/023761.html
Where you detailed how
It's a typo, but it's in the discussion and not in the do this part
of the method so I decided not to mention it. I don't see another
question in this post, so I hope that you have figured things out.
Note that I have never tested the exact implementation that I
suggested in that April
: chris.ne...@utoronto.ca
Subject: [gmx-users] Half double pair list method in GROMACS
To: gmx-users@gromacs.org
Message-ID: 20110901143853.537ln0dj94w4w...@webmail.utoronto.ca
Content-Type: text/plain; charset=ISO-8859-1; DelSp=Yes;
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It's a typo, but it's in the discussion
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