Dear AMBER users,
I am new to AMBER. I was trying to generate a .lib file (parameters) for a
non-standard residue, ubiquinone. I have downloaded crystal
structure pdb of it. I have optimized it adding H (with gaussian), derived
RESP charges and then generated .prepi and .frcmod files using
antechamber. I have also generated a .lib file of optimized structure. My
problem is that whenever I load .lib file, tleap generates .prmtop and
.inpcrd files for the pdb which is optimized with Gaussian. But whenever I
tried to load the crystal structure pdb the .lib file parameters are not
matching with it and it gives errors and warnings. Can u just suggest
where I m going wrong?
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Received on Mon Aug 06 2018 - 03:00:02 PDT
