[gmx-users] NVT

[Junfang.Zhang at csiro.au]

Dear Gromacs-users,

 

I am going to use Gromacs to simulate gas hydrates. 

As I am new to this software, I am wondering if you can help me with
some questions.

 

Currently, I am looking at the system of water+methane. Can you please
let me know how to keep the total number of molecules fixed or specify
the number of water molecules and methane molecules?

 

 If I use the following command

 

Genbox  -cs  water.gro  -ci    methane.pdb -nmol 8 -box 2 2 2 -o out.gro

 

to generate out.gro file, the number of methane molecules  can be
specified, but not the water molecules. 

 

 

Your assistance will be deeply appreciated.

 

Regards and thanks,

 

 

Jane

 

 

 

 

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