[gmx-users] Selecting multiple dihedral angles with common atoms

[Alessandra Villa]

Hi,

On Sat, Dec 14, 2019 at 4:12 AM Pathum Manjula Weerawarna <
pathum.weerawarna at northwestern.edu> wrote:

> Hi,
>
>
> Is there anyway to select multiple dihedral angles with common atoms in
> gmx angle to prepare a trr file for dihedral PCA analysis? I can select
> multiple dihedral angles when common atoms are absent. Also, merge or plus
> syntax did not work with gmx angle.
>
>
Maybe the problem is in  the index file format, gmx angle requires an index
file that contains "atom quadruplets" for each dihedral

Best regards
Alessandra



> Thanks
>
> best
>
> Pathum
>
>
> ________________________________
> Pathum M. Weerawarna, Ph.D.
> Postdoctoral Fellow
> Silverman Research Group
> Department of Chemistry
> Northwestern University
> 2145 Sheridan Road
> Evanston, IL 60208-3113
>
> Phone: (316) 990-8542
> Email : pathum.weerawarna at northwestern.edu
>              pathumweerawarna at gmail.com
>
>
> --
> 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.
>