Dear gromacs user,
My free energy calculation works well, however, I am loosing around 56.5 %
of the available CPU time as stated in my log file which is really
considerable. The problem is due to the load imbalance and domain
decomposition, but I have no idea to improve it, below is the very end
Hi All,
Can one calculate Scc order parameter using gmx order ? I have tried the
following:
gmx order -f ***.xtc -n ***.ndx -s ***.tpr -od ***.xvg
This gives me the deuterium order parameter (Scd) . But i am unsure how Scc
is calculated.
Can someone please help me with this.
Thanks !
- Sahithya