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

[Dr. Vitaly V. G. Chaban]

> 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...

Cordially,

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