[gmx-users] Running energy minimization with ga
Adriano V. Werhli
werhli at terra.com.br
Tue Mar 26 23:19:25 CET 2002
My name is Adriano, i live in Brazil and i'm asking for your help to do a master degree challenge.
I'm trying, instead to use steepest descent, use genetic algorithm in energy minimization.
But to do this i need to calculate many times (generations) the energy, each time with different coordinates (from the genetic algorithm).
I would like to know how can i call gromp and mdrun from my c program, and how can i send from mdrun the energy value direct to my c program.
If someone can help me with it, i'll be very thankful.
Adriano Velasque Werhli
Mestrando em Ciência da Computação
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