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From: hamid mosaddeghi (hamid592004m_at_yahoo.com)
Date: Thu Jan 17 2013 - 16:19:23 CST

Dear VMD users   I need to add new material to inorganic builder.   but I have problem with define cutoff and Basis vetors.   for exmaple I want to add silver to it. I prepare proper *.pdb and *.top file for it.   my pdb of unit cell is:   ------------------------------------------------------------------------------------------- ATOM      1 AG1  AG  X   1       0.000   0.000   0.000  1.00  0.00      UC1 AG 0   ATOM      2 AG2  AG  X   1       1.444   2.502   0.000  1.00  0.00      UC1 AG 0   ATOM      3 AG3  AG  X   1       0.000   1.668   2.359  1.00  0.00      UC1 AG 0   ATOM      4 AG4  AG  X   1       1.444   4.170   2.359  1.00  0.00      UC1 AG 0   ATOM      5 AG5  AG  X   1       1.444   0.834   4.718  1.00  0.00      UC1 AG 0   ATOM      6 AG6  AG  X   1       0.000   3.336   4.718  1.00  0.00      UC1 AG 0 END -----------------------------------------------------------------------------------------------   for this pdb file how define proper Basis vetors and Cutoff?   thnaks for attention   Hamid Mosaddeghi   Phd Student Of Physical Chemistry