Sodiq O. Waheed

2 Questions 2 Answers 0 Followers

Questions related from Sodiq O. Waheed

How to generate parameters for DNA using Amber?

I am interested in performing MD simulation for one of the DNA demethylase enzymes using Amber. I have been able to generate both the "mol2" and "frcmod" files for the non-standard residues using...

15 September 2018 3,209 2 View

How can one solve the convergence error in SCC-DFTB QM/MM MD Simulation?

I am trying to run a QM/MM MD calculation on an enzyme substrate system using AMBER after successful completion of MD production run in an Isobaric-Isothermal (NPT) ensemble without errors. I am...

04 May 2018 3,415 3 View