[gmx-users] Kindly read this one, Apologies for the previous mail.

priyanka srivastava priyankaps4 at yahoo.com
Sat Aug 12 16:27:56 CEST 2006

Dear All,

I want to do a lipid simulation using NPAT ensemble.
This is how I am defining the .mdp file.
I am not sure of these values though, kindly correct
me if I am doing something wrong.

compressibility = 0 0 0 0 0 0 ; off diagonals are zero

                                too!(hence 6 values,
                                suggested by Erick 
                                Lindahl on one of the 
ref_p = 0 1                    

pcoupltype = semiisotropic      ; requires two values 
                                x/y and z.  

Is this fine for NPAT simulation? I want to keep the
x/y dimension constant and vary only the z dimension.
Also, is it fine to use the switch functions while
using PME? I mean, is that stable? 


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