[gmx-users] On using CO2 as solvent

Bao Kai paeanball at gmail.com
Fri May 24 00:21:27 CEST 2013

Hi, all,

Following the tutorial on building biphasic system from Justin, I put the
decane in a box and equilibrated it first.  Then I increased the size of
the box.

Then I wanted to put some CO2 molecules to make a biphasic system.

When I used the following command to do that, I can only add 16 co2
molecules, which is really weird.
genbox_d -cp d10_newbox.gro -cs co2.gro -o d10_solv.gro -p d104.top

Resulting image can be found from the following link.

When I used
 genbox_d -cp d10_newbox.gro -cs  -o d10_solv.gro -p d104.top

More than 4000 water molecules were added.

Could you please tell me what happened here?

How to use co2 to be the solvent?

Thank you very much.

Best Regards,

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