[AMBER] TI - vacuum problems

From: FCUP <Sílvia>
Date: Wed, 6 Oct 2010 11:45:55 +0100

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 06 2010 - 04:00:05 PDT
Custom Search