AMBER Archive (2007)

Subject: AMBER: mmpbsa decomposition error

From: cristian (c.obiol_at_qf.ub.es)
Date: Fri Jun 08 2007 - 10:34:21 CDT

Dear Amber users,
I'm trying to calculate the MM + GB energy using the decomposition
option (DC=1) in mmpbsa, amber7.
I can calculate the energy for the complex, receptor (with structural
waters) and ligand but it stops when the statistical final data should
appear.
This is the output error : 'No data for 0+2 MM BGAS 3842'.

I think it's a problem of the TIP3P waters, because the same job without
them runs fine.

Anyone can help me ??

Thanks in advance.

Cristian Obiol
University of Barcelona
Marti i Franques 1,
08028 Barcelona.

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