Kyle Fisch

3 Questions 2 Answers 0 Followers

Questions related from Kyle Fisch

In a GROMACS MD simulation, how do I position restrain 2 separate sections of a pdb?

Hi, I am trying to perform a steered MD simulation in GROMACS. Using the 5o3l pdb, which contains 5 pairs of non-bonded peptide filaments. I am trying to position restrain the two chains that are...

13 November 2024 5,922 2 View

Is there a way to force NBO calculations in Gaussian to act as a single molecular unit?

I am trying to perform nbo calculations on an optimized structure using Gaussian software. I've included my input file as well as abbreviated NBO orbital interaction output. The separation of this...

27 November 2023 4,199 2 View

Why is my DFT optimization calculation failing for this organometallic complex?

I am trying to optimize MoO2(acac)2. I've tried a variety of conditions such as different DFT functionals, basis sets for light atoms and molybdenum, multiplicity, modifying initial geometries,...

09 May 2023 7,953 2 View