[Users-list] Hydrophobic potential calculation
Hua Wong
wong at lptl.jussieu.fr
Wed Jun 14 19:01:16 CEST 2006
Well. I've begin fumbling with the grid packages. I am not using the
GUI because I wish to learn how to use Grid and automatize some
operations too...
I wish to do a hydrophobic potential calculation similar to that...
http://biop.ox.ac.uk/www/lj2000/noble/noble_02.html
Can I have a hint about the important parameters I should set in
grid.in?
Do I have to use the DRY probe?
Most importantly, is there a size limitation for the system?
I tried with a small part and it seems to run, while the whole system
(roughly 8000 atoms) returns me the D475-E message...
Is there a way I can get around this problem?
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