Calculate energy of a specific, fixed conformer

User b4f15198ac

28-01-2015 21:39:35

Hello,


Is it possible to use cxcalc and the conformer plugin to calculate the energy of a specific, fixed conformer? I have the molecule posed as I want it, and I want no optimization. I know I could do this with molecular dynamics, but if I can do it with the conformer plugin that would be great!

ChemAxon 5fc3e8d7d0

29-01-2015 09:39:47

Hi,


Yes, it is possible.
You can calculate Dreiding and MMFF energies with cxcalc.

BR,
Laszlo