[AMBER] PM6-DH+ simulation problem

From: Marcos Serrou do Amaral <marcossamaral.gmail.com>
Date: Wed, 10 Dec 2014 14:05:57 -0300

Hi guys,

I am trying to use PM6-DH+ (in AMBER12) for a QM/MM simulation.
I have two similar systems. In the first one, the solvent is methanol and
the simulation works fine!

In another one, the solvent is ethanol and I have received the follow
message in the first step for minimization:

"SANDER BOMB in subroutine calc_h_corr2 (dh_correction_module)
 Unusual bond definitions for H-bond correction.
 Bye bye."

and the simulation stops.

The solutes are very similar.
Something like this:
solute1 = solute + CH3 and solute2 = solute + CH2 + CH3


Do you know where could be the problem ?

Cheers 
---
Marcos
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Received on Wed Dec 10 2014 - 09:30:02 PST
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