vips g wrote:
hi to all
i am currently using GROMACS to run a simulation of gases diffusion
that includes hydrogen and oxygen gas .
I am stuck at the part in which I have to replace water with oxygen gas
using genbox command.
I could no fond any .gro file for oxygen or hydrogen gas
How I can include the gas in my simulation
can any1 provide me any paper relating the use of gromacs for gases
diffusion simulation
you'll have to make it yourself. provided you have a good topology it is
easy.
1. simulate single molecule
2. use genconf to multiply
3. simulate gas
Thanking You
Sincerely
Vipul Gupta
IIDS
University of Allahabad
India
Honda
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