I have performed a search of the archive, but am yet to understand the
meaning of "inconsistent shifts".
I am using GMX331.
I am simulating a protein structure solved by NMR.
I have performed EM, PR and run the structure out for 500ps of MD before
beginning my production runs.
I am using both distance (to restrain a metal ion to a binding site) and
orientation restraints.
At ~4.l ns I have complaints about "2 inconsistent shifts" repeatedly in
my log file. It suggests I check my topology.
I am a little confused. I have another simulation exactly same
configuration except for a larger tau_t for the time averaging length ,
yet I have no complaints about inconsistent shifts!
What does "inconsistent shifts" mean?
Is there a way to fix this problem/ analyse what is happening?
Cheers
Mitch
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
