[gmx-users] mdp params and forcefields

Алексей Раевский rayevsky85 at gmail.com
Thu Aug 18 21:33:01 CEST 2011

Hi. I need your help dealing with parametrization of mdp file. Look, I want
to understand how can we change such params like rlist, rvdw, cut-off,
rcoulomb. As I know each forcefield has its own properties and calculated
values of this params. But I've found that in different articles this values
were the same, though the forcefields were not... Also I've read that each
meaning of this params I can change depeding on my task... Changing rlist we
will get more accurate results, as there are more atoms around the one,
which motion is calculated, will be considered. And what about other params?
What for, as example, we can cut-off an influence of coulumb forces with
reducing the distance of them? In what situation I can change them and how
it will affect the result?
And also were can I find some defined parameters of mdp for charmm27 or
amber99, I mean not from articles, but any supplements which come with
forcefield files...

*С уважением!


Nemo me impune lacessit*
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