Hi,
I would like to calculate hydrogen bonds (occupancy) between a ligand, a
protein and the water molecules (more than 10 000).
As the number of water molecules is very big, I always obtain a swap
memory error. So I decided to select several water molecules.
In my carnal input file, I wrote:
DECLARE
GROUP g1 (RES 389);
GROUP g2 (ATOM TYPE OW);
GROUP g31 (RES 37,38,53,55,68-71,75,97-100,114-118,121,
141-147,162-170);
GROUP g32 (RES 194-197,212-215,265-269,290,323-324,345,347,351,359);
GROUP g3 (g31 | g32);
GROUP g41 (RES 395-398, 403-408,417,430, 436);
GROUP g42 (RES 456-457, 473, 476, 484, 506, 548-549);
GROUP g43 (RES 578-584, 597-598, 218, 220, 228, 508-509);
GROUP g4 (g41 | g42 | g43)
OUTPUT
HBOND h1 DONOR g1 ACCEPTOR g2 STATS;
HBOND h2 DONOR g2 ACCEPTOR g1 STATS;
HBOND h3 DONOR g1 ACCEPTOR g3 STATS;
HBOND h4 DONOR g3 ACCEPTOR g1 STATS;
HBOND h5 DONOR g3 ACCEPTOR g4 STATS;
HBOND h6 DONOR g4 ACCEPTOR g3 STATS;
END
I always obtain an error at this line :
GROUP g3 (g31 | g32); where I want to group together group g31 and the
group g32 to obtain one group g3.
How I can do that, please?
Thanks
pascal.
--
***************************************************
Dr. Pascal Bonnet
School of Pharmacy and Pharmaceutical Sciences,
University of Manchester, Manchester, M13 9PL, U.K.
Tel:(+44) (0)161 275 2431
http://www.man.ac.uk/~mbpsspb3
Received on Mon Mar 04 2002 - 01:00:20 PST
