[gmx-users] spc vs. flex_spc

Sarah Witzke sawit02 at student.sdu.dk
Mon Feb 15 10:38:40 CET 2010

Dear gmx-users,
I am wondering whether or not there is a good reason to use flex_spc during energy minimisation and spc during production run? I guess one would not use flex_spc during a production run as this would decrease the time step needed quite a lot - but is it a good idea to use during EM as the system easier relaxes?
I know that strictly this is not a gromacs related issue, but if you could say just 'yes' or 'no', I would very much appreciate it.
Thank you for all your help and quick answers,

More information about the gromacs.org_gmx-users mailing list