2 Questions 63 Answers 0 Followers
Questions related from Oleg Gromov
Currently I need to parametrize some simple F and Cl containing solvents to use them in Gromacs. The problem is that common force fields do not contain atom-types I need, so while understanding...
10 October 2016 6,515 4 View
I need to calculate some UV-vis spectra, where most interesting transitions are due to intermolecular charge transfer. Size of a problem might scale up to hundred of second and third row elements...
05 May 2015 2,130 3 View
