[gmx-users] Re: dPCA
gia at chem.unr.edu
Thu Feb 23 21:59:54 CET 2006
In one of the discussions regarding dPCA, you have mentioned some negative
sides of this method (false minima, barriers are due to overlapping atoms,
...). I was wondering if you have the references, where dPCA is criticizes.
> According to some people this information is not really useful for
> protein analysis, as it can show many false minima and it is hard to go
> back to real space. Barriers you see may be trivial due to overlapping
>> The same question I have asked Erik Lindahl, but he did not know about
>> dPCA in new Gromacs version.
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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