[gmx-users] total charge
A.Kukol at warwick.ac.uk
Thu Nov 13 11:19:00 CET 2003
To bring the charge of the system to zero, you can add positive ions (e.g. Na+) with the gromacs program "genion", which replaces water molecules with ions.
Don't forget to change the topology file of your system afterwards by adding the number of Ions and reduce the number of water molecules respectively.
You also should use a combined water_ions group for temperature coupling during your md-run.
>>> parinald at unsl.edu.ar 12/11/2003 23:30:50 >>>
Hello gmx ers:
I want to simulate a charged polysaccharide sulphates in
water, the total charge of the sistem must be zero?.
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