[gmx-users] I have a symmetric simulation box,
Ali Alizadeh
ali.alizadehmojarad at gmail.com
Thu Oct 18 11:14:54 CEST 2012
Dear All users
1- I have a symmetric simulation box but i can not produce a symmetric
number density result (number density vs. z direction(nm))
My simulation box is orthorhombic. My boundary condition is pbc but i
don't perform any commands before final run for
Preparation of simulation box(related to pbc) and Just, in my input
file(.mdp file) select pbc xyz-option.
1- construction of simulation box with a software
2- pdb2gmx for producing .gro and .top
3- energy minimization
4- nvt(it converged)
5- npt(it converged)
6- production of md(2 nano second)
2- I don't locate the centre of masses. How can i determine it?Is it necessary?
--
Sincerely
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