[gmx-users] Coulombtype and MD simulation

[David van der Spoel]

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 ?
cut-off
> 
> 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.
> 
> sridhar
> 
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
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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