[gmx-users] Problems with Ion
Fábio Filippi Matioli
fabiofima at hotmail.com
Thu Nov 20 20:30:44 CET 2014
The trjconv have the output option .gro ???
Fábio Filippi MatioliMestrando
Departamento de Física e BiofísicaInstituto de BiociênciasUNESP - Campus de BotucatuCel (19) 9.9291.6738
> Date: Wed, 19 Nov 2014 20:06:57 -0500
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Problems with Ion
> On 11/19/14 4:30 PM, Fábio Filippi Matioli wrote:
> > Hello, I have a new problem today with gromacs.
> > After the mdrun,
> > the gromcas generate a after.gro, that its the protein after the MD. But
> > on this file the CA ions its in different positions when compared with
> > the movie generated on VMD using the after and the .trr, fixed the jump
> > box using the trjconv.
> > I would like to generate a pdb with the last frame of the MD's movie
> > Can you help me please?
> Invoking trjconv with complex systems is a multi-step process. Start with the
> advice here:
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users