Ligand FEP and Zephyr in the future
Posted: Wed Dec 01, 2010 8:00 am
First of all, Zephyr is a very nice interface to carry out simple MD simulations. I was wondering if a ligand mutation FEP interface will eventually be developed for Zephyr.
This would be high value. Most FEP methods either have an easy to use interface like Desmond/Maestro but can't use CUDA or others can use CUDA like NAMD but real pain to setup.
Any thought?
This would be high value. Most FEP methods either have an easy to use interface like Desmond/Maestro but can't use CUDA or others can use CUDA like NAMD but real pain to setup.
Any thought?