[gmx-users] minima

[Tsjerk Wassenaar]

Hi Pawan,

These are the maximum and minimum projections on the eigenvectors. They are
very unlikely to correspond to energy minima, as minima will be modal. Think
of a pendulum, projecting the position on the floor. The extreme projections
actually correspond to states of higher (potential) energy.

Hope it helps,

Tsjerk

On Aug 26, 2010 6:57 PM, "pawan raghav" <pwnrghv at gmail.com> wrote:

g_anaeig command give some minimum or maximum value are these value
energy minima and maxima for extreme 2 frame structures?
eigenvector           Minimum           Maximum

                 value       time      value       time

      1      -9.162661       99.0   2.682097     9450.0

      2      -2.728093     4695.0   3.272116      558.0

      3      -3.948283       90.0   3.079716     1194.0

      4      -1.944027     1137.0   2.509744     2466.0

      5      -1.739774     1077.0   2.560917        6.0

      6      -2.003240      531.0   2.337445       45.0

      7      -1.538053      870.0   1.749108       42.0

      8      -1.554790      525.0   1.518729     2748.0

      9      -1.312316    11364.0   1.124524      825.0

     10      -1.170778        0.0   1.345256      345.0



Writing 2 frames along eigenvector 1 to extreme1-101.pdb

Writing 2 frames along eigenvector 2 to extreme1-102.pdb

Writing 2 frames along eigenvector 3 to extreme1-103.pdb

Writing 2 frames along eigenvector 4 to extreme1-104.pdb

Writing 2 frames along eigenvector 5 to extreme1-105.pdb

Writing 2 frames along eigenvector 6 to extreme1-106.pdb

Writing 2 frames along eigenvector 7 to extreme1-107.pdb

Writing 2 frames along eigenvector 8 to extreme1-108.pdb

Writing 2 frames along eigenvector 9 to extreme1-109.pdb

Writing 2 frames along eigenvector 10 to extreme1-1010.pdb






-- 
Pawan
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