[gmx-users] Output forces only for select group of atoms

Mark Abraham mark.j.abraham at gmail.com
Tue Feb 27 22:46:57 CET 2018


No, but instead see


On Tue, Feb 27, 2018 at 10:28 PM Jacob Alan Spooner <Jacob.Spooner at ufv.ca>

> Dear GROMACS users,
> I am simulating a fairly large system of about 250000 atoms and I want to
> analyze the forces at each output step for only a select group of about 200
> atoms (and actually only the z component of the force but this is less
> important).  My question is whether or not there is a simple way to
> selectively output forces for only my atoms of interest.  I will have long
> runs and high output frequency so I would really like to avoid having to
> output force data for the other ~249800 atoms in my system.  Any help is
> greatly appreciated!
> Thanks,
> Jake Spooner
> --
> 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 mailing list