ERROR: Constraint failure in RATTLE algorithm for atom 598!

From: Raul Araya Secchi (arayasecchi_at_hotmail.com)
Date: Wed Nov 02 2005 - 08:17:29 CST

Dear NAMD usera, I am performing a FEP calculation using NAMD and the dual
topology aproach. Everything seems to go well from lambda 0 to lambda 0,001.
But when the system trys to go from lambda 0,01 to lambda 0,02 something
goes wrong and the following message appears:

ERROR: Constraint failure in RATTLE algorithm for atom 598!

and the simulation is terimnated.
The atom 598, is relatec to the dual topology, but I dont know how can I
repair this problem...

Can enybody please Help me???!!!

Raúl Araya

_________________________________________________________________
Consigue aquí las mejores y mas recientes ofertas de trabajo en América
Latina y USA: http://latam.msn.com/empleos/

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:40:07 CST