Hi My name is Sergio Garay, and I'm working on a simulation of a phospholipid monolayer on a water/air interface. To mimic that system I have constructed a rectangular box with a thick layer of water at the center, two monolayer of lipids (with their polar heads pointing toward water) at each side, an finally two thick vacuum layer a each side (I think, the air component could not be considered here due to the size of the simulation system) I would like to make a constant Area calculation, to obtain the surface tension of the system. My questions is:
What is the more adecuate condition to do this? Although the normal pressure would be 1 atm at the experimental condition, this pressure is not compatible with the vacuum in the simulation box unless the compressibility in the Z direction would be fixed at value 0.0 to keep the Z box dimension fixed. 1) Is it convenient to simulate at fixed volume (NVT) or 2) at the constant Area (x,y) ensemble with normal pressure 0 / 1 atm, normal compressibility equal 0.0, and x,y compressibilities equal 0 ? A kind of NPzAT ensemble Is there a more appropiate alternative? Thank you in advance -- Sergio Garay Facultad de Bioquimica y Cs. Biológicas Santa Fe (3000) Argentina Casilla de Correo _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
