[gmx-users] DispCorr

[A. und B. Nick]

Dear all,

I'm running variable shape MD simulation of a simple CH2 system and since I use the DispCorr parameter the box is stable during the simulation. If I use
DispCorr = EnerPres,
how can I check the values that are applied during the simulation?
Does the point: 7 = Disper. corr. of the g_energy utility give the energy part of the long range correction? How can I extract the long range correction pressure?

Should the following parameter settings result in equal simulation results if all other parameter are equal:

a) DispCorr           = EnerPres
   Pcoupl             = Parrinello-Rahman
   Pcoupltype         = anisotropic
   tau_p              = 1
   compressibility    = 6e-5 6e-5 6e-5 6e-5 6e-5 6e-5 
   ref_ p             = 1 1 1 1 1 1

b) DispCorr           = Ener
   Pcoupl             = Parrinello-Rahman
   Pcoupltype         = anisotropic
   tau_p              = 1
   compressibility    = 6e-5 6e-5 6e-5 6e-5 6e-5 6e-5 
   ref_ p             = 624 624 624 1 1 1

(I calculated the 624 bar acoording to the formular given in the book of Allen & Tildesley.)

Thanks for your help,
Gitta


-- 
Dr. Birgitta Nick
DWI, Veltmanplatz 8
52062 Aachen, Germany