Dear all,
I calculated the eigenvalues and eigenvectors from a small peptide with a
closest water neighboorhood watersurrounding.
To do this I generated a new trajectory with the command trjorder to order
the watermolecules in a way so that they are close to the center of mass of
the
Hi Sang Min,
The distance from the center of mass is not a proper identifier for
these kinds of calculations. To do this properly, you have to map the
water molecules to specific positions around your peptide, and base
your identifiers on that.
E.g. if you have:
H2O-peptide--OH2 and
On Thu, 5 Apr 2007 18:53:58 +0200
Sang-Min Park [EMAIL PROTECTED] wrote:
Dear all,
I calculated the eigenvalues and eigenvectors from a
small peptide with a
closest water neighboorhood watersurrounding.
To do this I generated a new trajectory with the command
trjorder to order
the
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