[gmx-users] rapid change in the angle of simulation cell - regd
rameshgromacs at gmail.com
Wed Sep 26 07:32:01 CEST 2012
Dear Gromacs users,
I am performing simulations of a
polymer crystal in Gromacs, for these simulations I have generated a
triclinic box, and have done one step minimization. In the single step
minimization itself the simulation box angle "beta" is varying from
125.4 degrees to 102 degrees. Decrement of beta value by 23.4
degrees in single step might not be acceptable. what is the way to
seize this large change in beta value ?
Here I am sending link to the picture of my system with simulation
cell before and after minimization of one step(1fs).
Can anybody please go through the image and provide the reasonable
solution, as the angle variations of the simulation cell are one of
important analyses in my studies.
Thank you in advance,
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