[gmx-users] Coulombtype and MD simulation
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jul 9 17:06:01 CEST 2003
On Thu, 2003-07-10 at 05:27, Mr.Sridhar wrote:
> Dear GMX users,
> I have two questions.
> 1. What is the Coulombtype that is used in "mdrun" by default when no
> coulombtype is specified ?
> 2. Will there be a significant difference in the dynamics when
> "Coulombtype = PME" is explicitly stated and when Coulombtype is not
> mentioned ?
depends on your system. read the literature, there are 100s of papers on
the harmful effects of cutoffs....
> waiting for your reply.
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Dr. David van der Spoel, Dept. of Cell & Mol. Biology
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
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