Hi all,
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.
thank you so much in advance.
--
Jitesh V. Doshi
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Received on Mon Jun 25 2012 - 07:00:03 PDT
