From: Tamal Banerjee (tamal_at_iitk.ac.in)
Date: Sun May 07 2006 - 12:04:31 CDT
Hello NAMD users,
I want to do a MD calculation on 100 molecules in a NPT
ensemble.Thereafter i want to study the transport properties like
diffusivity,molar volumes,expansivities etc.
What should the density of my inital structure be....should it be close to
the real system? OR a lower density to start with so as to avoid overlapping.
ALso if i start with a lower density then it should converge to the real
density.
Please correct me.
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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)
Homepage:http://home.iitk.ac.in/~tamal
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