<div dir="ltr">Removing encad and gmx sounds good. Probably don't have time to rip out the code that supported encad.<div><br></div><div>We're happy to add forcefields that are used by more than one person, have been extensively tested, have an associated publication record, etc. Any particular suggestions, Alexey? Others?</div>
<div><br></div><div>Off the top of my head, Charmm36 would be an obvious thing to add. My reservation here is that there's not really ever been a good way to run CHARMM-style non-bondeds in GROMACS. I suspect this will change in 5.0 with Verlet-kernel support for switch functions, but perhaps a fully validated forcefield and workflow port for 5.1 would be a good joint project. Thoughts, Justin?</div>
<div><br></div><div>Mark</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Feb 14, 2014 at 4:39 PM, Alexey Shvetsov <span dir="ltr"><<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank">alexxy@omrb.pnpi.spb.ru</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi all!<br>
<br>
Its good idea to drop deprecated force fields!<br>
<br>
BTW are there any plans to add some new forcefields from contributuions pages?<br>
<br>
Peter Kasson ÐÉÓÁÌ 14-02-2014 18:47:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Sounds good to me! šIf anyone has a burning need to use them, they<br>
can still of course do so, but having them part of the supported<br>
distribution doesn't seem like a good idea at this point.<br>
<br>
--Peter<br>
<br>
------------------------------<u></u>------------------------------<u></u>----------<br>
Peter Kasson, MD, PhD<br>
Assistant Professor<br>
Departments of Molecular Physiology and Biological Physics<br>
šand of Biomedical Engineering<br>
University of Virginia<br>
<br>
On Fri, Feb 14, 2014 at 6:39 AM, Erik Lindahl<br>
<<a href="mailto:erik.lindahl@scilifelab.se" target="_blank">erik.lindahl@scilifelab.se</a>> wrote:<br>
<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="">
Agreed!<br>
<br>
On 14 Feb 2014, at 06:37, Rossen Apostolov <<a href="mailto:rossen@kth.se" target="_blank">rossen@kth.se</a>> wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
Encad and GmxFF have been deprecated for a while. Now before 5.0<br>
</blockquote>
is a good time for cleanup, if nobody is using them.<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Any objections?<br>
<br>
Rossen<br>
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Gentoo Team Ru<br>
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