[gmx-users] Normal Mode Analysis on Calphas only ??
gmx3 at hotmail.com
Wed May 18 12:34:09 CEST 2005
>From: Marc Baaden <baaden at smplinux.de>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] Normal Mode Analysis on Calphas only ?? Date: Wed,
>18 May 2005 12:28:49 +0200
>thanks for all those helpful comments, I see a lot clearer now.
>So it looks like we'll most probably code up Berk's formula.
>Berk, is there a reference for it ?
I don't think so, but I'll ask around to be sure.
>On the practical side it would seem to me that one could just
>add an option -n for an index file to g_nmeig and if present
>consider the given index as the interesting particles applying
>the transformation by Berendsen. Is this the way to go ?
Note that the CVS version contains much more efficient
linear algebra routines. So you might want to do this
in the CVS code.
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