Date: Mon, 20 Nov 2017 17:30:08 +0530
Dear Sir/ Ma'am
I am facing a problem in 0GA+ROH carbohydrate parameter while doing force
field preparation for glucose molecule. I have used Gaussian optimized
structure and calculated the MK charges(Gaussian) and resp
charges(antechamber). Then I compared the results with 0GA+ROH.dat file and
found differences between the two. I have created the library file resp.lib
and mk.lib for preparation of topology and coordinate file for Glucose
molecule. I observed that the anomeric OH binds to the O5 atom of Glucose
in both vacuum and solvated phase. I don't know the reason behind this
unusual binding behavior. Kindly help me if there is any charge related
issue of atoms in library file.
I am attaching both the library files along with 0GA+ROH.dat.
Thanking You
In wait of your kind reply.
With regards
Aashish
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- text/plain attachment: 0ga.txt
- text/plain attachment: glc_mk.txt
- text/plain attachment: glc_resp.txt
(image/png attachment: 0ga.PNG)
