[gmx-users] Grid statement in md.log

[sapna sarupria]

Dear All,

 During simulations of some ions solvated in water
(where water is constrained using SHAKE) I get the
statements looking like the following in the md.log
files:
Grid: 4 x 4 x 4 cells
Grid: 5 x 5 x 5 cells
Grid: 4 x 4 x 4 cells
Grid: 5 x 5 x 5 cells
Grid: 4 x 4 x 4 cells
Grid: 5 x 5 x 5 cells
Grid: 4 x 4 x 4 cells

The system consists of 10 ion pairs and water (SPC/E,
518 water molecules) and simulations are run in NPT
ensemble (T=280 K). Can anyone please explain what
this statement means and if it should be a cause of
concern. The simulations have run without crashing for
25 ns. The simulations were run using gromacs 3.2.
Similar output was found in gromacs 3.3 simulations
except in this case there is only one ion pair (in 518
water molecules) which is constrained at a certain
distance using constraint = all_bonds in run.mdp file.

Thanks in advance for your response.

Regards
Sapna




-- 
Sapna Sarupria
Ph.D. Student - Chemical Engineering
Rensselaer Polytechnic Institute
Troy, New York 12180
U.S.A.
Ph#: (518)276-3031
Life isn't about finding yourself. Life is about creating yourself.
George Bernard Shaw.
Dare to Dream
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