[gmx-users] PMF on dihedral

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Sep 24 02:26:31 CEST 2010


I replied earlier, but it didn't seem to make it to the list. If 2  
show up then they are identical.

The mailing list archive post that you cite is actually talking about  
a (3-point) angle and not a (4-point) dihedral angle.

If you want dihedral angles,   then  take a look at how we did US  on  

C. Neale, T. Rodinger, and R. Pomès, "Equilibrium exchange enhances  
the convergence rate of umbrella sampling", Chemical Physics Letters  
460, 375-381 (2008).

I also posted to the list about how to  do it around that time. If you  
search you should be able to find it.


-- original message --

charlier at cermav.cnrs.fr charlier at cermav.cnrs.fr
Thu Sep 23 10:26:32 CEST 2010

     * Previous message: [gmx-users] Re: rotational correlation function
     * Next message: [gmx-users] ffyw3f library not found..
     * Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]


I would like to perform calculations of potential of mean force on a
dihedral angle.
But it seems that all the options are parametrized for a PMF
calculation on a distance.

This question has been already posted 4 years ago
(http://www.mail-archive.com/gmx-users@gromacs.org/msg00384.html) without
any answer. I hope that somebody will be able to help me.



More information about the gromacs.org_gmx-users mailing list