[gmx-users] pdb2gmx -chainsep vs -merge

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 7 00:34:35 CEST 2010

nahren manuel wrote:
> Dear Gromacs Users,
> Has anybody merged all chains in a PDB file using -chainsep. because 
> -chainsep does not
> seem to work.
> http://www.mail-archive.com/gmx-users@gromacs.org/msg33192.html
> Is there a alternate way of doing it ?,
> One way I could think of is to add the atoms numbers in the  topologies.
> would appreciate better ideas..

If pdb2gmx -merge suits your needs then just generate the topology with an 
earlier version.


> Best,
> nahren


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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