Hi All,

I've noticed some irregularites when I use the Temperature Analysis tool in Forcite. Specifically, I wrote a sub program to perform a Forcite Analysis in which the values of instantaneous temperature for each snapshot in a trajectory are extracted and written to a study table. If you look at the attached script, you can see that I'm using Forcite to perform simulated annealing on an input structure. I wrote the sub program described above so that I could monitor how the temperatures were changing throughout the simulated annealing procedure- with the expectation that the starting temperature for each simulation would reflect the fact that the temperatures for the simulation were gradually being increased/decreased. I was surprised, then, to see that the starting temperature, as reported in the study table, for each simulation was exactly the same but ended at different values (see attached study table). Initially, I assumed that this meant that my script wasn't actually performing the simulated annealing correctly and that I was simply feeding in the same starting structure into a series of MD simulations at different temperatures, rather than passing the output of one MD simulation into a subsequent MD simulation at a slightly different temperature. But, after I examined the input and output structure produced by this script, I don't think that this is the case. The only explanation that I can devise to explain my observations is that there is a problem with the Temperature Analysis tool in Forcite. Am I using the Temperature Analysis tool in Forcite correctly?

I've attached an input structure so that anyone can run the attached script easily.

Thanks,

Vanessa