Hello:
I would like to calculate the number of water molecules within 4A of
residues number 400, and I try to run it with command:
g_select_mpi -f input.gro -sinput.gro -os water.xvg -sf selection.dat
here is my selection.dat:
waterO = resname SOL and name OW;
p = resnr 400 and Protein;
close = waterO and within 0.4 of p;
close;
However, it failed with messages:
Error in user input:
Invalid command-line options
In command-line option -sf
Error in parsing selections from file 'selection.dat'
'p' is ambiguous
I am just wondering where is the problem?
Thanks a lot
Albert
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