[gmx-users] RE: simulating with air

Vitaly Chaban chaban at univer.kharkov.ua
Fri Aug 8 15:09:05 CEST 2008

>I would like to use air as a "solvent" with genbox instead of water. I have
>read the manual but have not found any information to help me. Any
>information would be beneficial.

With air? What is air? A mixture of gases...

Well, you have to work hard to make such box. Pay attention to make a
proper density... 'genconf' and 'genbox' will appear very useful for
your pursue.

When you make such box of 'air' and correct FF for each gaseous air
component please upload it to the gromacs site into the 'user
contribution' section. It should be very useful brick for somebody.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq., 4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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