From: li (zlee_at_ustc.edu)
Date: Mon May 17 2004 - 01:04:39 CDT
After long time equilibrium molecule dynamics of one or more molecules in aqueous solution,I only need the total energy profile of the molecules(not the total energy of the system), how to get it? Is there any means to analyze the DCD file like the pairinteration calculation ?
any comments are welcome!
thanks in advance!
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