Amber forum,
In my TI calculations, i have to simulate in solvent and in vacuum (similar
to Tutorial Thermodynamic Integration using soft core
potentials<
http://ambermd.org/tutorials/advanced/tutorial9/index.html>
).
But, with some compounds, the vacuum simulations stop, without any error
message. This occurs in step2, when hidrogen disappears while simultaneously
the hydroxyl group appears.
The compounds are, for example, Imidazole-->Imidazole-5-ol or
Purine-->Purine-8-ol.
What could be the problem?
Thanks, already, for your help,
Sílvia
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Received on Wed Oct 06 2010 - 04:00:05 PDT
