[Fwd: Re: [gmx-users] Coredump when using PME]
David van der Spoel
spoel at xray.bmc.uu.se
Wed Dec 28 10:53:52 CET 2005
David van der Spoel wrote:
>
>
> -------- Original Message --------
> Subject: Re: [gmx-users] Coredump when using PME
> Date: Tue, 27 Dec 2005 21:46:08 -0500
> From: Robert Bjornson <rbjornson at gmail.com>
> Reply-To: bjornson at aya.yale.edu
> To: David van der Spoel <spoel at xray.bmc.uu.se>
> CC: jsachs at mail.csb.yale.edu <jsachs at mail.csb.yale.edu>
> References:
> <49ad48320512271422u2cc9c9few5363feb439ee769c at mail.gmail.com>
> <43B1D2F4.6060307 at xray.bmc.uu.se>
>
>
>
> Hi David,
>
> thanks for your reply to my question.
> Am I right in assuming that you mean I should vary the parameters dt
> and emstep?
no just verify that your starting structure is correct or do another EM
round.
--
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
More information about the gromacs.org_gmx-users
mailing list