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<div class="moz-cite-prefix">Hi,<br>
<br>
The current Amber force field implementations in Gromacs are based<br>
on Eric's original ports and adapted by me with some minor changes<br>
by Erik Lindahl to adher closer to the original Amber force
fields.<br>
The results of the Amber force fields in Gromacs have been
compared<br>
with results in Amber by Erik Thompson and Eric Sorin. I don't
recall<br>
that we explicitly checked amber99sb-ildn, but that differs only
in a few<br>
dihedrals.<br>
Currently nothing is being validated, as the force fields didn't
change<br>
the past years.<br>
If new, useful force fields appear we will probably include them,
but only<br>
after validation against Amber, as we did for e.g. Charmm as well.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
<br>
On 08/22/2012 11:29 PM, David Mobley wrote:<br>
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Hi, all,
<div><br>
</div>
<div>After discussion with Eric Sorin, behind the older ffAMBER
ports for GROMACS, I wanted to ask a couple quick questions
concerning the AMBER FFs (based on ffAMBER) now distributed with
GROMACS:</div>
<div><br>
</div>
<div>1) Are the AMBER FF distributions currently being validated
against the corresponding forcefields in AMBER itself? (This was
done for ffAMBER, on which these ports are based, but we are
unclear on whether anyone is currently doing this)</div>
<div>2) Who is behind the implementation of newer AMBER
forcefields in the GROMACS distribution, i.e. amber99sb-ildn?
Have these been validated against the corresponding forcefields
in AMBER?</div>
<div>3) Are there any plans for continued incorporation of and
maintenance of any new AMBER forcefields into the distributions?</div>
<div><br>
</div>
<div>Eric Sorin and in discussion about validation, and may be
interested in validating these against the AMBER distribution if
it is not already being done.</div>
<div><br>
</div>
<div>Thanks so much for your help.</div>
<div><br>
Sincerely,</div>
<div>David Mobley</div>
<div>Assistant Professor</div>
<div>Department of Pharmaceutical Sciences</div>
<div>University of California, Irvine</div>
<div>
<div>
<div><br>
</div>
-- <br>
David Mobley<br>
<a moz-do-not-send="true" href="mailto:dmobley@gmail.com"
target="_blank">dmobley@gmail.com</a><br>
504-383-3662<br>
<br>
<br>
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