From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Mon Feb 06 2012 - 01:15:52 CST
No, although I think some of the steps should be similar, e.g., the bonded
parameters, right? The charges are the main difference. I think there is
code out there already to do RESP fitting.
-----Original Message-----
From: Norman Geist [mailto:norman.geist_at_uni-greifswald.de]
Sent: Monday, February 06, 2012 1:04 AM
To: 'JC Gumbart'
Cc: Namd Mailing List
Subject: AW: namd-l: ffTK in the just released VMD 1.9.1
Hi,
sounds a nice idea. Unfortunately it's not working for amber right?
Cheers
Norman Geist.
> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> Auftrag von JC Gumbart
> Gesendet: Samstag, 4. Februar 2012 22:04
> An: vmd-l_at_ks.uiuc.edu; namd-l_at_ks.uiuc.edu
> Cc: Mayne, Christopher G
> Betreff: namd-l: ffTK in the just released VMD 1.9.1
>
> I would just like to draw particular attention to the new forcefield
> toolkit
> (ffTK) in VMD 1.9.1, developed by Chris Mayne and myself. This is
> somewhat the successor to Paratool, and is functionally more complete
> than Paratool ever was. As a great number of users have asked over
> the years about broken or missing features in Paratool, I hope they
> will find this new plugin meets their needs!
>
> More details here: http://www.ks.uiuc.edu/Research/vmd/plugins/fftk/
>
> While there is no tutorial (yet), much of the logic and flow behind
> the toolkit can be found by reading the CHARMM parametrization papers
> and associated guides, as well as the Paratool documentation (here:
> http://www.ks.uiuc.edu/Research/vmd/plugins/paratool/usersguide.html )
>
>
> -----Original Message-----
> From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On
> Behalf Of John Stone
> Sent: Saturday, February 04, 2012 2:26 PM
> To: vmd-l_at_ks.uiuc.edu
> Cc: vmd_at_ks.uiuc.edu
> Subject: vmd-l: Announce: VMD 1.9.1 released
>
>
> Dear VMD-L,
> I'm happy to announce that I have just released the latest version
> of VMD on the web site. The key features provided in this release are
> described on the VMD 1.9.1 announcement page, and in the general
> "README" release notes
> therein:
> http://www.ks.uiuc.edu/Research/vmd/vmd-1.9.1/
>
> VMD 1.9.1 README:
> http://www.ks.uiuc.edu/Research/vmd/vmd-1.9.1/README.html
>
> User's Guide, OS-specific release notes, and solutions to common
> issues:
> http://www.ks.uiuc.edu/Research/vmd/vmd-1.9.1/docs.html
>
> Cheers,
> John Stone
> vmd_at_ks.uiuc.edu
>
> --
> NIH Resource for Macromolecular Modeling and Bioinformatics Beckman
> Institute for Advanced Science and Technology University of Illinois,
> 405 N.
> Mathews Ave, Urbana, IL 61801
> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> http://www.ks.uiuc.edu/Research/vmd/ Fax: 217-244-6078
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