Dear users and developers! I am trying to perform a geometry optimization at the TDDFT level of theory, using non-linear state specific pcm approximation to model the solvent effects. The input goes as follows: $molecule 0 1 O 1.0851107 -1.4723113 0.0000000 C -0.0881814 -0.6867215 0.0000000 C -1.2522510 -1.5374500 0.0000000 H -2.2842915 -1.1889…

Hi, I am trying to run QM/MM simulations on the RuBisCo enzyme. Babel converts xyz to txyz for the $molecule section, but with MM2 parameters. Is there a program available that automatically switches out MM2 with either CHARMM or AMBER parameters? 1 post - 1 participant Read full topic