[gmx-users] Blowing Up - intramolecular energy terms
mark.j.abraham at gmail.com
Mon Sep 7 19:23:35 CEST 2015
Total bonds and angles are already available in the .log and .edr files. If
some component is blowing up, so will the total.
On Mon, Sep 7, 2015 at 6:51 PM Liz Bell <LizBell at gmx.at> wrote:
> Dear all,
> Is there a possibility to plot the intramolecular energy terms?
> 3. of "Diagnosing an Unstable System" of the page
> sounds as if this is possible. Gmx energy only shows the non bonded
> interaction energys of the energy groups but not of the energy terms like
> angle or dihedrals....
> I found the Dihedral PCA part
> which enables such a calculation of the energy of the dihedrals.
> But what about the bonds or angles?
> Is there also a posiibility to plot those energy terms?
> Any idea?
> Tank you very much in advance.
> 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