[gmx-users] Harmonic potential

mn2 at hw.ac.uk mn2 at hw.ac.uk
Mon Mar 28 14:54:31 CEST 2005

Hi David,

I have been trying to apply harmonic potential with reference to absolute 
coordinate using an option umbrella sampling  in pull conde,on water 
molecule in slab.Probably, there is a bug in pull code as harmonic 
potential without reference goup is not working. I tried code from CVS with 
the following commands:

cvs update -A -r release-3-1-patches
cvs update -A -r release-3-2-patches

It's giving me the following error message (when reference_group left 

Fatal error: Need to specify at least group_1 and reference_group

When I put reference_group = HOH, it works fine. But according to manual, 
leaving blank of reference_group means applying harmonic potential with 
reference to absolute coordinate.

With best regards,



This message is subject to http://www.hw.ac.uk/disclaim.htm 


More information about the gromacs.org_gmx-users mailing list