[gmx-users] g_select problem

Albert mailmd2011 at gmail.com
Mon Nov 16 14:34:39 CET 2015


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;

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


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