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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: comgi on April 21, 2007, 03:26:06 AM

Title: molecular dynamics simulation
Post by: comgi on April 21, 2007, 03:26:06 AM

Dear all,

I got a problem when writing a MD code.  When I run a NVT MD simulation, the total energy keeps going up and leads to abnormal termination.   I found that it 's the reciprical space part of energy in Ewald Sum that keeps increasing.  This part of energy should be potive, right?  What should I check for error?  Thanks!