Dear Teemu Murtola I study interaction of protein-dna in water. I want to obtain number of water molecule which are simultaneously closer than 3 A° from protein and DNA. my selection.dat file is as follows:
waterO = group SOL and name OW; heavy1 = group Protein and group "Protein-H"; heavy2 = group DNA and group "Protein-H"; inter = waterO and within 0.3 of heavy1 and within 0.3 of heavy2; inter; when I use g-select -f .xtc -s .tpr -n .ndx -sf , selection parser: syntax error heavy1 = group Protein and group "Protein-H"' ------------------------------------------------------- Program g_select, VERSION 4.5.1 Source code file: trajana.c, line: 1310 Input error or input inconsistency: selection(s) could not be parsed For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors Am I doing it incorrect ? Is there problem in my .ndx file? Is this error a bug in gromacs 4.5.1? ---- Leila Karami Ph.D. student of Physical Chemistry K.N. Toosi University of Technology Theoretical Physical Chemistry Group
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