Can I relax a system with the dreiding force field?

Please have a look at the min_modify command:


Does the Dreiding force field go smoothly to zero at the cutoff?

If not, then the minimizer can have problems converging, giving

stop conditions like your are seeing. See the minimize doc page

for details.


Thank you all.

I tried the min_modify, a little better, but not enough.

Main problem is the long range terms’ discontinue at cutoff.

I’ll read the manual and figure out it.