Hi Everyone,
I am trying to generate AMBER parameters for a protein with MG and 4
water molecules using MCPB.py. The problem is the force constant is coming
out to be zero with one of the water molecules.
I have tried to change the geometry slightly some times but all results
give the same result of zero force constant. I know the structure will be
octahedral from the crystal structure hence starting structure seems legit.
I am using AMBER 18 with Gaussian. MG is bound by a ligand (ATP), 4
water molecules and a serine residue.
Any help will be greatly appreciated.
Thanks
Regards
Abhilash
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Received on Sat Nov 09 2019 - 11:00:02 PST
