Re: [AMBER-Developers] Some preliminary thoughts about the 2012 release

From: Josh Berryman <>
Date: Wed, 13 Jul 2011 15:06:06 +0200

I would like to volunteer my absolute free-energies method, which now seems
to be robust and functional. The USP is that it can give absolute free
energies of systems with explicit solvent/counterions without too much
parameterisation or planning; I understand that other people are developing
similar methods which use more advanced models for the solid than I have
looked at so far - approaches of this type should be complementary and
integrable without too much effort.

Still no publications I can point to, but I am now happy enough with it to
start an SVN branch as soon as I get around to it.

Integration is now very tidy, by two function calls from runmd.fpp,
"ssti_init()" (near the start) and "ssti_timestep()" (just after


On Wed, Jul 13, 2011 at 1:47 PM, David A Case <>wrote:

> Hi everyone:
> I have posted some tentative ideas about the 2012 Amber releases (Amber12
> and AmberTools 2.0) at the amber wiki:
> Comments and edits are welcome; password is "pakrules". We are still in a
> very early planning stage, so now is a good time to speak up if you have
> suggestions. We also need to find a date and time for the next developers'
> meeting.
> ...thx...dac
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Received on Wed Jul 13 2011 - 06:30:02 PDT
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