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From: li (zlee_at_ustc.edu)
Date: Mon May 17 2004 - 01:28:40 CDT
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Dear all:
NAMD provides pairinteration function to analyze the dcd file,but i need the total energy of the molecule i am interested in.After long time molecular dynamic simulation of one or more molecules in aqueous solution, How to get the energy profiles of only those molecule(not the energy of the whole system).
If I have to create a new program for this purpose, a module to read coordinates of every frames from the dcd file is a must,I guess it exists already,where can i find it out?
Any comments welcome !
Thank in advance!
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