From: Tamal Banerjee (tamal_at_iitk.ac.in)
Date: Mon Mar 27 2006 - 01:21:06 CST
I am studying the pure component properties for some new solvents.
I have started the simulation using PBC cell having density of 0.28 using
NPT ensemble.
But the experimental state of density is 1.023 for these solvents,which
means my PBC box is larger than required.How do i further contract the box
since giving a lesser dimension gives to the overlapping of atoms.
The property which i want to study through MD simualtion is its molecular
volume,compressibitities,expansivities ,diffusivities etc.
Kindly advise
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Tamal Banerjee
Research Scholar
Department of Chemical Engineering
Indian Institute of Technology Kanpur
India 208016
Phone:+91-512-2597533(Lab)
+91-512-2595433(Residence)
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