Dear sir/Ma'am,
I am Soumyajit. I am using Amber 18. I have a
reaction that looks like this:
A+ H-B +H-C =>=> A-H+B-H+C. The reaction occurs in a concerted pathway.
Now, I like to do a QM/MM-MD run and then umbrella sampling using a single
reaction coordinate as r= d (H & A)-d (H & B) +d (B & H)-d (H & C). Now, I
am confused that how can I write the US input file disang file. I have
thought to use the LCOD method. But I don't know how to do it. I can write
a disang file with two atoms as shown in the amber manual but using LCOD, I
am not able to do it. Can anyone please help me out?
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Received on Thu May 06 2021 - 08:30:03 PDT
