[gmx-users] PME vs. default electrostatics

[David van der Spoel]

On Thu, 2005-02-10 at 16:56 +0200, Arturas wrote:
> Hi all,
> 
> I did two full MD for the same drug-enzyme complex: one with PME and one
> without any keyword of 'coulombtype' electrostatics
> (rlist,rvdw,rcoulomb=1.0).
> 
> What coulombtype GROMACS uses by default if it is not specified in
> *.mdp ?
check in mdout.mdp or md.log

> 
> My drug stays in complex with enzyme in both MD runs, but the
> fluctuation character is very different: with PME it's more chaotic,
> while without PME there is more ordered structure. Why these
> differences exist ?
Good question.

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++