From: Dow_Hurst (dhurst_at_mindspring.com)
Date: Thu Aug 30 2007 - 00:02:52 CDT
-----Original Message-----
From: Christopher Harrison
Sent: Aug 28, 2007 1:42 PM
To: Francesco Pietra
Cc: namd-l@ks.uiuc.edu
Subject: Re: namd-l: About QM-MM Hi Francesco,We are currently in the early stages of planning and developing a QM-MM implementation for NAMD. There's obvious interest from the community as well as our own group for this functionality.We'd be happy to hear about any specific types of QM-MM calculations, functionalities or applications that might be useful to those interested.Best,ChrisChristopher HarrisonPostdoctoral Research AssociateTheoretical and Computational Biophysics GroupUniversity of Illinois at Urbana-Champaign
On Aug 28, 2007, at 8:18 AM, Francesco Pietra wrote:I wonder why no QM-MM in NAMD. Is that because of disbelief in semiempiricalelectronic calculations, such as MNDO AM1 PM3 DFTB, or is just because nodeveloper has yet had time to consider that facet?The other side of the coin is MD included in well established QM code suites,which become unmanageable with molecules of common interest.These are not intended to be provocative questions. To the contrary, viewsabout QM-MM from the two sides may help planning research in the scientificcommunity.Thanksfrancesco pietra
No sig.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:45:11 CST