Hello,
I am working on a coarse-grained polymer system having various chain length
(20 & 62), dissolved in water with different counter-ion concentrations.
While equilibrating the systems I am consistently facing an error.
For chain Length 20;
Fatal error:
The X-size of the box (6.716921) times
What is actually different in the mdp file between each of these
steps? What about the cluster run on, or mdrun command used for each
of the steps?
How have you determined that each step in the process is long enough
i.e. what are you looking at to see if things have stabilised
sufficiently?
Hello,
I am planing to do MD of a membrane protein bound to a ligand.
I already have my files and I am doing my 6 step equilibration with
reducing force constants.
However, in the 5th step, it gave an error saying that the previous system
(4th step) was not well equilibrated:
Fatal error:
5
Hi gromacs users,
I have found error in equalibration step in my simulation. Kindly give your
valuable suggestions.
Fatal error:
2 particles communicated to PME rank 5 are more than 2/3 times the cut-off out
of the domain decomposition cell of their charge group in dimension x.
This usually
On 2/8/16 5:22 AM, Abid Channa wrote:
Hi gromacs users,
I have found error in equalibration step in my simulation. Kindly give your
valuable suggestions.
Fatal error:
2 particles communicated to PME rank 5 are more than 2/3 times the cut-off out
of the domain decomposition cell of their
