[gmx-users] rapid change in the angle of simulation cell - regd

ramesh cheerla 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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