[gmx-users] Harmonic potential

[mn2 at hw.ac.uk]

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,

Abu




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