[gmx-users] Re: Error in Membrane simulations with POPC bilayer

[J Peterson]

Hi Justin,

I have the following Notes during NPT equilibration.

NOTE 1 [file pr_NPT.mdp]:
  nstcomm < nstcalcenergy defeats the purpose of nstcalcenergy, setting
  nstcomm to nstcalcenergy


NOTE 2 [file pr_NPT.mdp]:
  leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1

What do they really mean? Is the system safe with these notes?

Peterson J

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