[gmx-users] editconf/genbox problem in Gromacs 4.0

[Berk Hess]

Hi,

For the moment you can use editconf of 3.3
or copy a cryst1 entry (one of the first lines) from another pdb file
into you pdb input file, editconf will then write the correct box in the output pdb.

Berk


> Date: Fri, 7 Nov 2008 12:13:55 +0100
> From: caterina.arcangeli at casaccia.enea.it
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] editconf/genbox problem in Gromacs 4.0
> 
> Many thanks to Bert and Xavier.
> 
> >> Dear gmx-users,
> >>
> >> I have encountered a similar editconf/genbox problem posted by Matt
> >> Danielson on 14 October:
> >> I 'm using Gromacs 4.0 (installed on MacOS).
> >>
> >> 1. editconf -f my_protein.pdb -bt dodecahedron -d 0.9 -c -o
> >> may_protein_box.pdb
> >
> > use gro files for output and it works. The box size is not written
> > in the pdb file, although it used to be.
> >>
> 
> Yes, it works, but I'm using .pdb instead of .gro format to support
> chain identifiers since my system is composed by 3 protein chains.
> So I will wait for the new 4.0.1 release.
> 
> Caterina
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081107/7c2b31c7/attachment.html>