[gmx-users] Dr.Lemkul's Umbrella Sampling Tutorial - grompp note on leap frog/Nose-Hoover

Agnivo Gosai agnivogromacs14 at gmail.com
Tue Nov 4 01:37:27 CET 2014

Dear Users

I am following the Umbrella Sampling tutorial by Dr. Lemkul. I am using
GROMACS version 4.5.6.

In step 6 of the tutorial where the umbrella sampling simulations are done
for each of the extracted configurations based on COM distance sampling
from 0.5 - 5.0 nm along z axis , I have 27 sets.
For each set I need to do a short NPT equilibration and an Umbrella run.
While running "grompp" for the 1st configuration before the NPT
equilibration the terminal showed the following message :

NOTE 1 [file md_umbrella.mdp]:
  leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1

My question is how will this affect my simulations ?

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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