FEP error: Rattle atom constriant

From: Shahid Qamar (qamar13_at_hotmail.com)
Date: Thu Jun 09 2005 - 15:59:11 CDT

I am running FEP and my simulation stopes when it finishes the first cycle
at Lambda =0 and says " Constraint failure in RATTLE algorithm for atom 254"

I tried to minimize the system for longer time but could not get rid of the
problem. In my FEP file which is in PDB formate I changed the Beta column
value from -1 to 1 and now I dont get the error massage but this does not
help me because in this case no atoms vanishes at the end. It looks like it
has got to do some thing with Beta values. I could be wrong but I did many
tests and I got the same error but I never got this error if all beta column
valuses are 1 0r zero os mixed. But beta=-1 gives this error.
Any idea about it.
I will appreciate your help.

Shahid Qamar

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