*
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 - 17:00:02 PDT
