[AMBER] Methods to count the different species

From: Liyang Zhu <liyangzhu.lbl.gov>
Date: Tue, 31 Jan 2017 12:32:23 -0800

Dear all,

In my system, there are 100 metal ions M, and 1000 ligands L, they
will form a series of complex, ML, ML2, ML3, in addition to free M and
L. I am wondering if there is a method to count the number of those
species, that is how many are the M, L, ML, ML2 and ML3.

I though chechoverlap might work, but this command is not aimed to do
this task, it will report all the atoms in the range shorter than
coordination bond M-O(L), thus may be not easy to use. Does anyone
have a possible way to count the number?

Thanks a lot,

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Received on Tue Jan 31 2017 - 13:00:02 PST
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