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

Dr. Vitaly V. G. Chaban vvchaban at gmail.com
Tue Jul 17 14:27:02 CEST 2012

> 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

Peterson J --

These are not errors, as you say in the title, but just notes, and I
think they mean exactly what is written.

What force field are you using for a POPC bilayer? Just curious...


Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216

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