[gmx-users] coulombtype and cutoff selection selection

[David van der Spoel]

On Tue, 2005-01-11 at 18:45 +0800, Jian Zou wrote:
> Hi all,
> 
> Date: Tue, 21 Dec 2004 09:26:13 +0200
> From: Kay Gottschalk <kay.gottschalk at weizmann.ac.il>
> >I think for DNA you should use PME.
> 
> Date: Tue, 21 Dec 2004 09:10:43 +0100
> From: David van der Spoel <spoel at xray.bmc.uu.se>
> > yes, but you can definitely change the cut/offs to 0.9/1.4 for vdw and 0.9 
> > for Coulomb.
> > That will speed up a factor of 8.
> 
> Date: Tue, 28 Dec 2004 08:51:17 +0100
> From: David <spoel at xray.bmc.uu.se>
> > First check your starting structure and topology, second increase tau_p
> > to e.g. 5 ps and check the compressibility (should be roughly 5e-5).
> 

> What should I do to solve this problem?
Then it is a problem with your starting structure or topology.
> 
> Thanks in advance.
> 
> 
> Regards,
> 
> Jian Zou
> 
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-- 
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
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