[gmx-users] (Без темы)

[Andrew Voronkov]

Dear GROMACS users,
we want to make a refinement of protein structure by distributed computing MD calculations. For this we need to make random initial coordinates generation for 100 of 100 ps trajectories. It is something like Folding at home strategy uses for folding, but we want to get the trajectory with most significant changes in the structure. Which procedure for random initial parameters generation for such a task can you recommend?

Best regards,
Andrew