[gmx-users] Harmonic potential

mn2 at hw.ac.uk mn2 at hw.ac.uk
Sun Mar 27 22:36:45 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, it 
gave me error message. You advised me to update the code in cvs and I did 
using the command cvs update. It is still giving me same error message.

I also asked whether I could apply harmomic potential other than pull code 
and you mentioned about hacking position restraints code in 
src/gmxlib/bondfree.c if I run on a single node. I asked you whether you 
meant non parallel running.

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