I think it's reasonable for you to post this on-list. It's not your
method and you got help here and somebody else might want the same
help in the future.
Chris.
-- original message --
ABEL Stephane 175950 Stephane.ABEL at cea.fr
Thu Sep 1 22:22:27 CEST 2011
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Chris,
Thank you for your confirmation. I did the changes. I am currently
doing some tests, I will send you a feedback about the results
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: <20110901143853.537ln0dj94w4wc4c at webmail.utoronto.ca>
Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";
format="flowed"
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 email. It seems like it should work just fine,
but it is numerically different than the OPLS/Berger combination so
there is no way to be sure until you check the energies as I
suggested. I'd be interested to have you report back on the energy
matching once you have done the tests.
Good luck,
Chris.
-- original message --
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 to use the Berger and OPLS force fields together in
the same system. By reading carefully the meaning of the gen-pairs
directive, I found several errors in my force field.
BYW in your previous message
http://lists.gromacs.org/pipermail/gmx-users/2011-April/060839.html
In the step 3, I think there is a typo, it is "values/10" instead of
"values/12". Am I right?
Thank you again
Stephane
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