[AMBER] TI in vacuum

From: FCUP <Sílvia>
Date: Tue, 1 Feb 2011 14:36:55 +0000

Amber forum,

I come again, to ask for your help.
I am doing some TI calculations, similar to to Tutorial Thermodynamic
Integration using soft core
However, with some compounds, the vacuum simulations stop, without any error
message. This occurs in step2, when hidrogen disappears while simultaneously
the hydroxyl group appears.

What could be the problem?

Thanks, already, for your help,


Sílvia Alexandra Pinto Martins
PhD student
Chemistry Department
Faculty of Sciences
University of Porto
AMBER mailing list
Received on Tue Feb 01 2011 - 07:00:02 PST
Custom Search