[gmx-users] coulombtype selection

Jian Zou zouj01 at mails.tsinghua.edu.cn
Tue Dec 28 07:55:32 CET 2004

Prof. Spoel,

From: David van der Spoel <spoel at xray.bmc.uu.se>
Subject: Re: [gmx-users] coulombtype selection
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <1103616643.9622.0.camel at vangogh>
Content-Type: text/plain

On Tue, 2004-12-21 at 09:26 +0200, Kay Gottschalk wrote:
>> I think for DNA you should use PME.
> 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.
OK, PME should be used for my case.

I tried this cutoff but the simulation failed due to "pressure scaling more 
than 1%".
I also tried 1.0/1.5 for vdw and 1.0 for coulomb, failed again due to the 
same reason.
When I change the cutoff to 1.0/2.0 for vdw and 1.0 for coulomb, the 
simulation runs.
Should I do further EM or PR before MD if I still want to reduce the cutoff 
to save time? Or I should remove P coupling?

Thanks a lot in advance.


Jian Zou

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