Dear Users of Xplor-NIH,
I am encountering a problem when I used the same script under different
versions of xplor-nih. The script works fine under version xplor 2.18 but
crashes under xplor 2.20. The program consistently outputs "IVM error:
small timestep" after cooling step. The energies calculated in the two
simulation (only different in the version of xplor-nih) differs a lot. I
assume some potential might have changed the default parameters. We do not
know how to fix the problem of "small timestep". I appreciate anyone
sharing their ideas.
Thanks,
Lei
