If anyone is interested in using/testing igb=7, it's now ready to go.
At the end of my talk at the AMBER developers meeting, I said that you
need a perl script to change the S_x screening parameters in the prmtop
file. This is no longer the case: sander now automatically substitutes
the appropriate screening parameters when it sees that you're using
igb=7. Best results seem to be achieved with the Bondi radius set.
Please let me know if you encounter any problems.
Thanks,
John
Received on Wed Apr 05 2006 - 23:49:51 PDT
