[gmx-users] genbox -ci solute.gro -nmol N

[Chih-Ying Lin]

Hi

Originally, in the topol.top file =>
[molecule]
solute 1


After the command:
genbox -cp one_solute.gro  -cs  spc216.gro -ci one_solute.gro  -nmol  N -p
topol.top
in the topol.top file =>

[molecule]
solute 1
solvent 5000

I think the flag "-p topol.top" in the genbox command did not do it
correctly.
I am considering the two possible modification on the topol.top file
[molecule]
solute (1+N)
solvent 5000


[molecule]
solute (1+N)
solvent (5000 - N)

Which one is correct?
Or, none of them is correct?
What is the correct form of it?


Thank you
Lin
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