Hi everyone,
Yesterday I have posted a question, where I have asked how to find charges of my TS structure from my QM/MM-MD.
Today after computing the charges I am finding that output file has made C1,C2,C3 etc to C and similar naming for for other atom.
So due to that reason it is becoming very difficult to predict which atom charge I need.
for example
Atom Element Mulliken Charge
1 C -0.206
2 H 0.073
3 C -0.096
4 H 0.028
5 H 0.080
6 C -0.197
7 H 0.034
8 H 0.076
9 C 0.688
Here you can see all H and C are having same atom name, is there any way that amber print same atom type as in trajectory file?
Any suggestion will be highly appreciated.
Thanking you,
-Abhishek
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Received on Thu Apr 26 2018 - 12:00:03 PDT
