Dear Dr. Holger,
> As a workaround: split the calculation into two.
> 1. Adjust the temp. using NVT simulation, i.e. set
> ntb=1 in the file below.
This step seems OK.
> 2. Adjust the density using NPT simulation for the
> system with T~300K,
> i.e. set ntb=2 again, tempi=300, nmropt=0, and
> remove the lines
There is the same problem:
EWALD BOMB in subroutine ewald_list
volume of ucell too big, too many subcells
list grid memory needs to be reallococated,
restart sander
Could you please suggest me?
many thanks,
TK
__________________________________
Do you Yahoo!?
The New Yahoo! Search - Faster. Easier. Bingo.
http://search.yahoo.com
Received on Tue May 27 2003 - 16:53:01 PDT
