Hi Marc,
We will have something soon, but since it does focus on the kind of
extensive validation that you're looking for, it's taking time to make sure
it is written in a comprehensive but concise way. Feel free to contact me
off the list if you have more detailed questions about specific performance
tests or other aspects that you want to discuss.
Carlos
On Jun 1, 2014 10:41 AM, "Marc van der Kamp" <marcvanderkamp.gmail.com>
wrote:
> Hi,
>
> Is there any indication that a publication on FF12SB will be forthcoming?
> (see e.g. http://archive.ambermd.org/201207/0049.html)
> In May 2013, Carlos S. wrote "not yet, sorry" (
> archive.ambermd.org/201305/0315.html), but perhaps the situation has
> changed a year on?
> I understand the difficulty with publishing force-field papers.
> If no paper is expected soon, I would be interested in hearing about any
> tests/benchmarks that people may have done with FF12SB and/or FF14(SB).
>
> This would be greatly appreciated; For a while now, AMBER developers have
> recommended the use of FF12SB (Ross Walker did so again in a reply today).
> On the promise that FF12SB should be similar (if not better?) than
> FF99SB-ILDN (and that a paper was forthcoming) I've taken a 'leap of faith'
> and started using it in most projects some time ago. Now we are getting
> ready to publish work that is using FF12SB, I am somewhat anxious that
> there is no 'evidence' that I can point to that this FF was a suitable
> choice (or at least similar to FF99SB / FF99SB-ILDN.
>
> Many thanks in advance for any comments / experiences/ benchmark results!
>
> --Marc
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Received on Sun Jun 01 2014 - 13:30:02 PDT
