Hi,
While running the MD simulations on my system, I was
getting an error message-
NB pairs 397 8996882 exceeds capacity ( 9000000)....
That means the density of the waterbox is increasing.
So I increased the MAXPR parameter to 120,000.
And by increasing the MAXPR, I have allowed the
density to go as high as it can.
Now my problem is that, how does this increase in
density affect my simulations. I am using a cuttoff of
999.0. And I have a system of 657 residues. Is ok to
let the density to increase or to work at a lower
cutoff?
Any help and comments would be highly appreciated !
Thanks in advance.
Sachin Patil
------------
Dept.of Medicinal & Biological Chemistry
University of Toledo, Toledo,
Ohio, 43606
__________________________________
Do you Yahoo!?
New and Improved Yahoo! Mail - 100MB free storage!
http://promotions.yahoo.com/new_mail
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sat Jul 10 2004 - 06:53:01 PDT
