On Thu, Jan 12, 2012, Thomas Pochapsky wrote:
> Thanks to Ben for your help; antechamber in AmberTools 1.5 is running
> fine, the sustiva example works. Now I am trying to get it to work
> for my molecule. I am trying to parameterize a macrocyclic lactone
> antibiotic for Leap, and based on the ATOMTYPE.INF file, the atoms are
> being identified and bonded correctly, but the antechamber run fails at
> the sqm step. sqm.out says that there is no convergence in SCF after
> 1000 steps.
Can you post the pdb (or other) input file you are using? We need to see
why sqm is sometimes failing to converge. This sort of thing sometimes
happens when the initial geometry is no so good--not your fault, since our
procedure ought to be insenstive to that.
...thanks...dac
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Received on Fri Jan 13 2012 - 19:00:03 PST
