Dear Jitesh,
- All the hydrogens should be present in your Gaussian job.
- Two atoms belonging to a residue cannot share the same name when you
load a (PDB) file in LEaP.
You could have a look at:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-1.php#1
regards, Francois
> I am preparing a ligand for MD Simulation using amber. I am also running
> Gaussian calculations on it. When I keep all the hydrogens in my ligand,
> Gaussian runs fine but I face a problem while importing my ligand pdb in
> tleap, saying Maximum coordination exceeded. when i fix this issue by using
> set command (set pert true), i face problem while saving the topology
> files.. This is happening to only non-polar hydrogens. So when I tried
> using my ligand with just polar hydrogens, now Gaussin calculation is not
> working that fine. Any help regarding the hydrogens in the ligand and
> mentioned problem is welcomed.
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Received on Tue Jun 26 2012 - 00:30:03 PDT
