Hello to you all.<br><br><br>
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.<br>
<br>
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.
<br>It means to over the electrostatic equilibrium and let the several atoms/molecules to react.<br>Our trajectory calculations do exactly this but just for one atom/molecule pair.<br>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. <br>
What advices would you give?<br>Do you have an idea if anyone tried something similar?<br><br clear="all"><br>-- <br><div>César Mogo</div><div>CIQA - Centro de Investigação em Química do Algarve</div><div>Universidade do Algarve</div>
<div><a href="mailto:cfmogo@ualg.pt" target="_blank">cfmogo@gmail.com</a></div><div><a href="tel:%2B351%2091%20351%206886" value="+351913516886" target="_blank">+351 91 351 6886</a></div><br>