Dear all,
I would like to ask about pbc in Espresso. Although VMD can show all particle in tutorial.tcl were inside the box, but when I simply put "part pid" command in integration loop, I found that some particle position actually out of box . What I want to ask are:
1. Does Espresso automatically do any analyze (e.g. rdf, rg, energy, pressure, etc) by applying pbc? Or we should add any command to activate pbc.
2. I have made a simple tcl PBC procedure for testing. I compared 2 script, one
contained that PBC procedure laying in integration loop and the another didn't. Like below
#integration with PBC procedure added
puts [part 0]
PBCproc
puts [part 0]
integrate 1
puts [part 0]
#integration without PBC procedure added
puts [part 0]
integrate 1
puts [part 0]
The problem is, the particle 0 position between 2 script after integration will be slight different, although PBCproc didn't change anything yet in the particle 0 position (particle 0 (actually all particle) is still in the box).
Does anyone can help or suggest me, what made the particle position at both script will be diiferent after integration?
3.Does all above have connection with PARTIAL PERIODIC feature?
Very Thanks,
Anggraria