[gmx-users] trjconv: choosing name for a large number of output gro files
abhi117acharya at gmail.com
Wed Apr 29 18:54:40 CEST 2015
You can use the -sep flag with trjconv command ave your output files
serially numbered from 0.
On Wed, Apr 29, 2015 at 10:12 PM, Athina Meletiou <enxam16 at nottingham.ac.uk>
> Dear Gromacs users,
> I want to use trjconv to extract frames from a long simulation in implicit
> solvent. I am wondering though if there is a way to predefine the filenames
> of the output .gro files.
> Let's say that I want to get 10 .gro files that would go by the names*
> *(in reality I want 10000 frames each time, so 00000.gro up to 09999.gro)
> Is it possible to do it directly through Gromacs/trjconv? I will have
> thousands of files to go through little by little, so I thought it would be
> good if I could avoid having to rename them with a script afterwards, if
> it's possible to directly name them through trjconv.
> Any help would be greatly appreciated :)
> Thank you very much in advance.
> This message and any attachment are intended solely for the addressee
> and may contain confidential information. If you have received this
> message in error, please send it back to me, and immediately delete it.
> Please do not use, copy or disclose the information contained in this
> message or in any attachment. Any views or opinions expressed by the
> author of this email do not necessarily reflect the views of the
> University of Nottingham.
> This message has been checked for viruses but the contents of an
> attachment may still contain software viruses which could damage your
> computer system, you are advised to perform your own checks. Email
> communications with the University of Nottingham may be monitored as
> permitted by UK legislation.
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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