AMBER Archive (2006)

Subject: AMBER: Mass weights

From: Sergey Samsonov (
Date: Wed Nov 01 2006 - 02:41:33 CST

Dear AMBERs,

I've been using ptraj command atomicfluct. As it is implemented in the
algorithm, options bymask and byres of this command dump the results in
mass-weighted manner. I would appreciate it very much if someone could
give me a reference to the reason/s for the use of mass weighted values
for the groups of the atoms. Any information/reference will be
enormously appreciated.

Thank you very much in advance.

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