[gmx-developers] GroupTrajectory Calculations

Mogo cfmogo at gmail.com
Wed Aug 3 15:59:49 CEST 2011

Hello to you all.

In our research group we are developing several Potential Energy Surfuces
(PES) related with the Hydrogen combustion processes along with trajectory
calculations. We aim in the future to use these PES and do calculations for
a many particles system with different species, allowing for the several
reactions and channels to be present, all at the same time. Meaning that one
starts with a given density for each of the different species involved and
we let the system evolve from this point on. In a long run a chemical
equilibrium should be reached.

Having this in mind, I recently checked out Gromacs. It is a very
interesting programs which I think would be very useful for our project.
It means to over the electrostatic equilibrium and let the several
atoms/molecules to react.
Our trajectory calculations do exactly this but just for one atom/molecule
I would like to know your opinion about the possibility of implementing such
processes in Gromacs, by making use of our trajectory calculations routines,
as opposed to building a new program from scratch.
What advices would you give?
Do you have an idea if anyone tried something similar?

César Mogo
CIQA - Centro de Investigação em Química do Algarve
Universidade do Algarve
cfmogo at gmail.com <cfmogo at ualg.pt>
+351 91 351 6886
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