Hannah Jacobs

2 Questions 1 Answers 0 Followers

Questions related from Hannah Jacobs

Using the gromacs md run -rerun command, is it possible to generate bonded terms?

Hi, I ran some MD simulations in GROMACS and am trying to get a sense of the changes in potential energy of the active site between conditions (with and without inhibitor present). I have...

26 April 2018 7,753 5 View

Running MD simulations on small molecules and generating parameters ?

I am generating small molecule parameters using PRODRG and ABT. Why exactly does PRODRG take less time then ABT? I want to know this because I am trying to decide if it is worth it to wait for ABT...

04 April 2018 5,807 2 View