sandeep somani wrote:
hi
I have simulated a molecule (not a standard protein) with gmx and now
need to compute dihedral angles between specified atoms for all frames
of in the .xtc file.
Is there any utility along the lines of g_bond whcih computes the
dihedral/torsion angle given 4 atom numbers in a index file group ?
g_angle -type dihedral
-Justin
Based on the manual, g_chi and g_dih come close but do not exactly fit
the bill. Any work around ?
Thanks
Sandeep
--
Graduate Student
Chemical Physics
Univ of Maryland College Park
------------------------------------------------------------------------
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.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-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.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-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
