[gmx-users] energy minimization problem
kiana moghaddam
ki_moghaddam at yahoo.com
Sat Nov 2 20:38:15 CET 2013
Hi GMX Users
I 'm running MD Simulation for DNA-ligand interaction. I ran energy minimization with emtol=10, 100 and 250 in 10000 steps (steepest descent followed by the conjugate gradient algorithm). The lowest value for energy obtained for emtol=10.
I have some questions about energy minimization step. what is suitable value for emtol in em.mdp file? how many steps is needed for energy minimization? and how do I understand the minimization is successful?
Best Regards
Kiana
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