[gmx-users] coulombtype selection
zouj01 at mails.tsinghua.edu.cn
Tue Dec 28 07:55:32 CET 2004
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>
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
I also tried 1.0/1.5 for vdw and 1.0 for coulomb, failed again due to the
When I change the cutoff to 1.0/2.0 for vdw and 1.0 for coulomb, the
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.
More information about the gromacs.org_gmx-users