I ran a production phase after the series of minimization-heating-equilibration for protein-ligand dynamics simulation in DS2.1. I have no problem results until the production phase finished. The heating results showed the normal increment, 0-300 K, and equilibration phase showed a little fluctuation in system temperature but still around 300 K. After production phase result was opened, the temperature increased drastically into above 400 K although I was set the target temperature as 300 K. Anyones know what happened to the systems?

regard,

Sigit.