Dear Amber users,
I am running ibelly MD with 1546 atoms free to movein the middle of my
system which is solvated with a Solvent cap. I have no boundry conditions
ntb=0. However in my output I get a warning telling me about using Ewald
with Belly:
Warning: Although EWALD will work with belly
(for equilibration), it is not strictly correct!
Why do I get this message as I thought Ewald would be turned off with ntb=0?
Will this problem make a difference to my potential energy levels etc.
Also In this type of MD will the non-bondedlist get up dated every step?
Thanks very much
Regards
Ben
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 14 2004 - 15:53:10 PST
