Hi All,
I am trying to compute the surface tension of an interface within NVT
ensemble by running pmemd.cuda.MPI.
The formula for the surface tension, gamma, is following:
gamma=(hz/2)[<Pzz>-0.5(<Pxx>+<Pyy>)]
Pzz is the normal pressure tensor component and Pxx, Pyy are the lateral
pressure tensor components.
The output of the virial(x,y,z) and pressure(x,y,z) in mden are all zero
for NVT ensemble. I tried to print out the virials in mdout file by set
verbose =3 in &ewald namelist. It works for sander.MPI engine, but it
doesn't print any virial informations with pmemd.cuda.MPI engine. I have
tried to print virial or pressure data through modifying runmd.F90 and
pme_force.F90 in $AMBERHOME/src/pmemd/src. But the outputs are also all
zero. I am wondering is it possible to obtained either pressure tensor
components or virials directly from the pmemd.cuda.MPI simulation?
Thanks,
Wei
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Received on Wed Apr 17 2013 - 17:00:03 PDT
